REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mgv_1_A DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNLD SETGAMVRLL ED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.616 174.600 0.027 0.000 1.055 20 S CA 0.000 58.210 58.200 0.016 0.000 1.107 20 S CB 0.000 63.207 63.200 0.012 0.000 0.593 21 D N 1.776 122.189 120.400 0.022 0.000 2.240 21 D HA 0.097 4.737 4.640 0.000 0.000 0.206 21 D C 1.643 177.961 176.300 0.030 0.000 0.963 21 D CA 0.862 54.877 54.000 0.025 0.000 0.863 21 D CB 0.052 40.864 40.800 0.019 0.000 0.973 21 D HN 0.669 nan 8.370 nan 0.000 0.501 22 E N 0.642 120.859 120.200 0.028 0.000 2.031 22 E HA -0.112 4.238 4.350 0.000 0.000 0.193 22 E C 2.322 178.949 176.600 0.045 0.000 0.994 22 E CA 0.762 57.181 56.400 0.032 0.000 0.800 22 E CB -0.057 29.657 29.700 0.024 0.000 0.752 22 E HN 0.062 nan 8.360 nan 0.000 0.447 23 V N 1.461 121.404 119.914 0.049 0.000 2.332 23 V HA -0.289 3.831 4.120 0.000 0.000 0.248 23 V C 2.492 178.639 176.094 0.089 0.000 1.055 23 V CA 2.063 64.411 62.300 0.079 0.000 1.038 23 V CB -0.568 31.312 31.823 0.095 0.000 0.651 23 V HN 0.192 nan 8.190 nan 0.000 0.450 24 R N -0.186 120.356 120.500 0.069 0.000 2.091 24 R HA -0.179 4.161 4.340 0.000 0.000 0.238 24 R C 2.448 178.781 176.300 0.055 0.000 1.136 24 R CA 1.722 57.855 56.100 0.055 0.000 0.959 24 R CB -0.175 30.149 30.300 0.040 0.000 0.856 24 R HN 0.487 nan 8.270 nan 0.000 0.437 25 K N -0.183 120.249 120.400 0.054 0.000 2.026 25 K HA -0.088 4.232 4.320 0.000 0.000 0.208 25 K C 1.871 178.516 176.600 0.075 0.000 1.048 25 K CA 1.393 57.714 56.287 0.058 0.000 0.929 25 K CB -0.129 32.400 32.500 0.048 0.000 0.713 25 K HN 0.187 nan 8.250 nan 0.000 0.439 26 N N 1.211 119.958 118.700 0.078 0.000 2.094 26 N HA -0.169 4.571 4.740 0.000 0.000 0.191 26 N C 1.878 177.461 175.510 0.122 0.000 1.023 26 N CA 1.257 54.363 53.050 0.094 0.000 0.857 26 N CB -0.304 38.236 38.487 0.089 0.000 1.013 26 N HN 0.133 nan 8.380 nan 0.000 0.426 27 L N 0.304 121.597 121.223 0.117 0.000 2.093 27 L HA -0.036 4.305 4.340 0.000 0.000 0.208 27 L C 2.435 179.403 176.870 0.164 0.000 1.085 27 L CA 0.790 55.711 54.840 0.134 0.000 0.755 27 L CB -0.313 41.794 42.059 0.080 0.000 0.904 27 L HN 0.114 nan 8.230 nan 0.000 0.435 28 M N -0.463 119.214 119.600 0.128 0.000 2.117 28 M HA -0.216 4.264 4.480 0.000 0.000 0.262 28 M C 1.816 178.232 176.300 0.192 0.000 1.065 28 M CA 1.556 56.945 55.300 0.149 0.000 1.114 28 M CB -0.448 32.207 32.600 0.093 0.000 1.361 28 M HN 0.186 nan 8.290 nan 0.000 0.408 29 D N 0.120 120.610 120.400 0.149 0.000 2.149 29 D HA -0.182 4.458 4.640 0.000 0.000 0.198 29 D C 1.881 178.285 176.300 0.172 0.000 0.990 29 D CA 1.281 55.362 54.000 0.136 0.000 0.839 29 D CB -0.216 40.649 40.800 0.108 0.000 0.948 29 D HN 0.363 nan 8.370 nan 0.000 0.460 30 M N -0.709 119.029 119.600 0.230 0.000 2.117 30 M HA -0.158 4.322 4.480 0.000 0.000 0.262 30 M C 2.030 178.538 176.300 0.347 0.000 1.065 30 M CA 1.032 56.533 55.300 0.335 0.000 1.114 30 M CB -0.102 32.732 32.600 0.390 0.000 1.361 30 M HN -0.034 nan 8.290 nan 0.000 0.408 31 F N 0.635 120.669 119.950 0.140 0.000 2.102 31 F HA -0.242 4.285 4.527 0.000 0.000 0.298 31 F C 2.542 178.352 175.800 0.017 0.000 1.105 31 F CA 1.903 59.918 58.000 0.024 0.000 1.239 31 F CB -0.477 38.512 39.000 -0.019 0.000 0.991 31 F HN 0.034 nan 8.300 nan 0.000 0.474 32 R N 0.216 120.754 120.500 0.063 0.000 2.096 32 R HA -0.172 4.168 4.340 0.000 0.000 0.240 32 R C 0.430 176.660 176.300 -0.116 0.000 1.139 32 R CA 2.016 58.092 56.100 -0.041 0.000 0.952 32 R CB -0.509 29.829 30.300 0.064 0.000 0.854 32 R HN 0.215 nan 8.270 nan 0.000 0.436 33 D N 0.216 120.599 120.400 -0.027 0.000 3.071 33 D HA 0.053 4.693 4.640 0.000 0.000 0.259 33 D C 0.763 177.083 176.300 0.033 0.000 1.331 33 D CA -0.082 53.905 54.000 -0.023 0.000 0.861 33 D CB 0.419 41.215 40.800 -0.006 0.000 1.059 33 D HN 0.167 nan 8.370 nan 0.000 0.486 34 R N 0.499 120.971 120.500 -0.046 0.000 2.159 34 R HA -0.237 4.104 4.340 0.000 0.000 0.252 34 R C 1.530 177.983 176.300 0.256 0.000 1.144 34 R CA 1.786 57.898 56.100 0.020 0.000 0.961 34 R CB 0.014 30.082 30.300 -0.387 0.000 0.877 34 R HN 0.244 nan 8.270 nan 0.000 0.444 35 Q N -1.129 118.702 119.800 0.052 0.000 2.466 35 Q HA 0.062 4.402 4.340 0.000 0.000 0.210 35 Q C 1.537 177.531 176.000 -0.010 0.000 0.961 35 Q CA 0.492 56.325 55.803 0.050 0.000 0.953 35 Q CB 0.389 29.116 28.738 -0.018 0.000 1.011 35 Q HN 0.420 nan 8.270 nan 0.000 0.516 36 A N 0.152 122.908 122.820 -0.107 0.000 2.067 36 A HA -0.026 4.294 4.320 0.000 0.000 0.219 36 A C 0.287 177.464 177.584 -0.677 0.000 1.158 36 A CA 0.850 52.622 52.037 -0.443 0.000 0.661 36 A CB 0.094 18.692 19.000 -0.670 0.000 0.801 36 A HN 0.255 nan 8.150 nan 0.000 0.452 37 F N -1.430 118.583 119.950 0.105 0.000 2.546 37 F HA 0.485 5.012 4.527 0.000 0.000 0.320 37 F C 0.800 176.655 175.800 0.092 0.000 1.076 37 F CA -0.804 57.186 58.000 -0.017 0.000 0.928 37 F CB 1.587 40.371 39.000 -0.360 0.000 1.189 37 F HN -0.087 nan 8.300 nan 0.000 0.465 38 S N 0.870 116.709 115.700 0.233 0.000 2.563 38 S HA -0.011 4.459 4.470 0.000 0.000 0.284 38 S C 1.197 175.934 174.600 0.229 0.000 1.331 38 S CA -0.231 58.072 58.200 0.172 0.000 1.047 38 S CB 0.619 63.905 63.200 0.143 0.000 0.859 38 S HN 0.797 nan 8.310 nan 0.000 0.514 39 E N 1.976 122.251 120.200 0.125 0.000 2.171 39 E HA -0.215 4.135 4.350 0.000 0.000 0.197 39 E C 1.487 178.135 176.600 0.080 0.000 0.997 39 E CA 1.911 58.373 56.400 0.104 0.000 0.810 39 E CB -0.164 29.480 29.700 -0.093 0.000 0.738 39 E HN 0.842 nan 8.360 nan 0.000 0.467 40 H N -1.141 118.009 119.070 0.133 0.000 2.423 40 H HA -0.032 4.524 4.556 0.000 0.000 0.297 40 H C 2.197 177.556 175.328 0.052 0.000 1.075 40 H CA 1.365 57.462 56.048 0.082 0.000 1.342 40 H CB 0.163 29.957 29.762 0.053 0.000 1.395 40 H HN 0.045 nan 8.280 nan 0.000 0.530 41 T N -0.161 114.469 114.554 0.127 0.000 2.674 41 T HA -0.197 4.153 4.350 0.000 0.000 0.265 41 T C 1.488 176.118 174.700 -0.116 0.000 1.039 41 T CA 1.374 63.439 62.100 -0.058 0.000 1.150 41 T CB -0.499 68.275 68.868 -0.157 0.000 0.864 41 T HN 0.459 nan 8.240 nan 0.000 0.427 42 W N 2.244 123.558 121.300 0.023 0.000 2.321 42 W HA -0.111 4.549 4.660 0.000 0.000 0.306 42 W C 2.580 179.108 176.519 0.014 0.000 1.217 42 W CA 1.026 58.378 57.345 0.012 0.000 1.257 42 W CB -0.166 29.317 29.460 0.039 0.000 1.145 42 W HN 0.167 nan 8.180 nan 0.000 0.509 43 K N -0.022 120.537 120.400 0.264 0.000 2.063 43 K HA -0.229 4.091 4.320 0.000 0.000 0.208 43 K C 1.695 178.360 176.600 0.107 0.000 1.048 43 K CA 1.650 58.040 56.287 0.171 0.000 0.928 43 K CB -0.460 32.138 32.500 0.165 0.000 0.713 43 K HN 0.089 nan 8.250 nan 0.000 0.442 44 M N 1.050 120.691 119.600 0.068 0.000 2.200 44 M HA -0.085 4.395 4.480 0.000 0.000 0.265 44 M C 2.280 178.562 176.300 -0.030 0.000 1.066 44 M CA 0.807 56.106 55.300 -0.000 0.000 1.127 44 M CB -1.218 31.365 32.600 -0.028 0.000 1.379 44 M HN 0.214 nan 8.290 nan 0.000 0.420 45 L N 0.617 121.824 121.223 -0.026 0.000 2.042 45 L HA -0.148 4.192 4.340 0.000 0.000 0.210 45 L C 2.092 178.999 176.870 0.061 0.000 1.076 45 L CA 1.834 56.660 54.840 -0.022 0.000 0.749 45 L CB -0.855 41.160 42.059 -0.073 0.000 0.893 45 L HN 0.243 nan 8.230 nan 0.000 0.432 46 L N -1.459 119.831 121.223 0.112 0.000 2.072 46 L HA -0.128 4.213 4.340 0.000 0.000 0.205 46 L C 2.676 179.587 176.870 0.067 0.000 1.079 46 L CA 1.267 56.172 54.840 0.108 0.000 0.752 46 L CB -0.783 41.351 42.059 0.124 0.000 0.906 46 L HN 0.329 nan 8.230 nan 0.000 0.436 47 S N -0.310 115.422 115.700 0.052 0.000 2.370 47 S HA -0.155 4.315 4.470 0.000 0.000 0.226 47 S C 1.964 176.587 174.600 0.037 0.000 1.033 47 S CA 1.390 59.615 58.200 0.042 0.000 1.011 47 S CB -0.107 63.109 63.200 0.027 0.000 0.852 47 S HN 0.175 nan 8.310 nan 0.000 0.457 48 V N 0.941 120.834 119.914 -0.034 0.000 2.307 48 V HA -0.176 3.944 4.120 0.000 0.000 0.245 48 V C 2.648 178.836 176.094 0.156 0.000 1.045 48 V CA 1.744 64.004 62.300 -0.067 0.000 1.024 48 V CB -0.984 30.705 31.823 -0.222 0.000 0.651 48 V HN 0.659 nan 8.190 nan 0.000 0.449 49 C N -0.079 119.307 119.300 0.143 0.000 2.398 49 C HA -0.198 4.262 4.460 0.000 0.000 0.276 49 C C 2.892 177.936 174.990 0.090 0.000 1.222 49 C CA 1.154 60.290 59.018 0.197 0.000 1.746 49 C CB -1.242 26.591 27.740 0.155 0.000 2.039 49 C HN 0.509 nan 8.230 nan 0.000 0.470 50 R N 0.512 121.040 120.500 0.047 0.000 2.083 50 R HA -0.170 4.170 4.340 0.000 0.000 0.237 50 R C 2.530 178.890 176.300 0.101 0.000 1.137 50 R CA 1.879 57.989 56.100 0.018 0.000 0.951 50 R CB -0.738 29.580 30.300 0.030 0.000 0.851 50 R HN 0.571 nan 8.270 nan 0.000 0.434 51 S N 0.433 116.270 115.700 0.228 0.000 2.368 51 S HA -0.173 4.297 4.470 0.000 0.000 0.225 51 S C 1.641 176.495 174.600 0.424 0.000 1.030 51 S CA 1.043 59.474 58.200 0.385 0.000 0.999 51 S CB -0.300 63.248 63.200 0.581 0.000 0.844 51 S HN 0.619 nan 8.310 nan 0.000 0.459 52 W N 1.894 123.264 121.300 0.117 0.000 2.381 52 W HA -0.047 4.613 4.660 0.000 0.000 0.301 52 W C 2.180 178.715 176.519 0.027 0.000 1.205 52 W CA 1.157 58.386 57.345 -0.193 0.000 1.285 52 W CB -0.740 28.560 29.460 -0.266 0.000 1.133 52 W HN 0.439 nan 8.180 nan 0.000 0.521 53 A N 1.338 124.053 122.820 -0.174 0.000 1.930 53 A HA -0.042 4.278 4.320 0.000 0.000 0.217 53 A C 2.189 179.612 177.584 -0.268 0.000 1.175 53 A CA 2.429 54.218 52.037 -0.414 0.000 0.627 53 A CB -1.275 17.318 19.000 -0.678 0.000 0.815 53 A HN 0.357 nan 8.150 nan 0.000 0.443 54 A N -1.327 121.426 122.820 -0.112 0.000 1.877 54 A HA -0.194 4.126 4.320 0.000 0.000 0.216 54 A C 2.024 179.578 177.584 -0.050 0.000 1.186 54 A CA 1.578 53.580 52.037 -0.058 0.000 0.620 54 A CB -1.003 18.014 19.000 0.028 0.000 0.822 54 A HN 0.868 nan 8.150 nan 0.000 0.443 55 W N 0.054 121.259 121.300 -0.159 0.000 2.363 55 W HA -0.227 4.433 4.660 0.000 0.000 0.296 55 W C 2.260 178.608 176.519 -0.285 0.000 1.212 55 W CA 1.776 58.999 57.345 -0.202 0.000 1.260 55 W CB -0.489 28.945 29.460 -0.043 0.000 1.131 55 W HN 0.366 nan 8.180 nan 0.000 0.530 56 C N 0.683 119.826 119.300 -0.261 0.000 2.432 56 C HA -0.156 4.304 4.460 0.000 0.000 0.277 56 C C 2.672 177.432 174.990 -0.385 0.000 1.249 56 C CA 1.499 60.246 59.018 -0.450 0.000 1.725 56 C CB -1.198 26.244 27.740 -0.496 0.000 2.028 56 C HN 0.307 nan 8.230 nan 0.000 0.477 57 K N 0.222 120.451 120.400 -0.286 0.000 2.063 57 K HA -0.194 4.126 4.320 0.000 0.000 0.208 57 K C 1.852 178.300 176.600 -0.254 0.000 1.048 57 K CA 1.273 57.429 56.287 -0.219 0.000 0.928 57 K CB -0.437 31.959 32.500 -0.173 0.000 0.713 57 K HN 0.354 nan 8.250 nan 0.000 0.442 58 L N 1.533 122.563 121.223 -0.323 0.000 2.093 58 L HA -0.105 4.235 4.340 0.000 0.000 0.208 58 L C 1.071 177.692 176.870 -0.415 0.000 1.085 58 L CA 1.775 56.414 54.840 -0.335 0.000 0.755 58 L CB -0.181 41.670 42.059 -0.346 0.000 0.904 58 L HN 0.153 nan 8.230 nan 0.000 0.435 59 N N 0.354 118.681 118.700 -0.621 0.000 2.230 59 N HA 0.040 4.781 4.740 0.000 0.000 0.202 59 N C -0.428 174.840 175.510 -0.403 0.000 1.119 59 N CA 0.241 52.916 53.050 -0.625 0.000 0.851 59 N CB 0.063 37.862 38.487 -1.147 0.000 0.990 59 N HN 0.386 nan 8.380 nan 0.000 0.497 60 N N 1.741 120.254 118.700 -0.312 0.000 2.738 60 N HA -0.148 4.593 4.740 0.000 0.000 0.249 60 N C -0.845 174.576 175.510 -0.147 0.000 1.047 60 N CA 0.824 53.763 53.050 -0.185 0.000 0.707 60 N CB -0.574 37.832 38.487 -0.135 0.000 0.937 60 N HN 0.324 nan 8.380 nan 0.000 0.545 61 R N 0.899 121.291 120.500 -0.179 0.000 2.732 61 R HA 0.376 4.716 4.340 0.000 0.000 0.278 61 R C 0.556 176.845 176.300 -0.019 0.000 0.976 61 R CA -0.756 55.298 56.100 -0.075 0.000 0.963 61 R CB 1.428 31.702 30.300 -0.044 0.000 1.150 61 R HN 0.121 nan 8.270 nan 0.000 0.478 62 K N 2.703 123.141 120.400 0.062 0.000 2.349 62 K HA 0.055 4.375 4.320 0.000 0.000 0.288 62 K C 0.983 177.705 176.600 0.204 0.000 1.058 62 K CA -0.286 56.069 56.287 0.114 0.000 0.953 62 K CB 0.517 33.067 32.500 0.083 0.000 0.997 62 K HN 0.666 nan 8.250 nan 0.000 0.477 63 W N 5.773 127.116 121.300 0.073 0.000 2.584 63 W HA 0.024 4.684 4.660 0.000 0.000 0.264 63 W C -0.726 176.193 176.519 0.667 0.000 1.264 63 W CA -0.047 57.414 57.345 0.194 0.000 1.306 63 W CB -0.090 29.327 29.460 -0.071 0.000 1.110 63 W HN 0.386 nan 8.180 nan 0.000 0.606 64 F N 2.698 122.357 119.950 -0.485 0.000 2.630 64 F HA 0.481 5.008 4.527 0.000 0.000 0.325 64 F C -2.608 172.995 175.800 -0.330 0.000 1.184 64 F CA -2.423 55.229 58.000 -0.580 0.000 1.011 64 F CB 0.882 39.023 39.000 -1.433 0.000 1.268 64 F HN -0.377 nan 8.300 nan 0.000 0.480 65 P HA 0.371 nan 4.420 nan 0.000 0.272 65 P C -1.197 176.129 177.300 0.044 0.000 1.223 65 P CA -0.347 62.451 63.100 -0.503 0.000 0.784 65 P CB 0.854 32.324 31.700 -0.383 0.000 0.923 66 A N 2.095 125.124 122.820 0.348 0.000 2.320 66 A HA 0.241 4.561 4.320 0.000 0.000 0.287 66 A C 0.040 177.669 177.584 0.075 0.000 1.181 66 A CA -0.372 51.841 52.037 0.293 0.000 0.831 66 A CB -0.201 18.809 19.000 0.016 0.000 1.102 66 A HN 0.542 nan 8.150 nan 0.000 0.513 67 E N 3.839 124.142 120.200 0.172 0.000 2.249 67 E HA 0.230 4.580 4.350 0.000 0.000 0.280 67 E C -1.513 175.137 176.600 0.083 0.000 1.016 67 E CA -1.856 54.600 56.400 0.093 0.000 0.830 67 E CB 1.113 30.884 29.700 0.118 0.000 1.081 67 E HN 0.452 nan 8.360 nan 0.000 0.395 68 P HA -0.245 nan 4.420 nan 0.000 0.216 68 P C 0.753 178.091 177.300 0.063 0.000 1.154 68 P CA 1.362 64.465 63.100 0.005 0.000 0.865 68 P CB 0.344 32.038 31.700 -0.011 0.000 0.789 69 E N -0.184 120.073 120.200 0.095 0.000 2.106 69 E HA -0.148 4.202 4.350 0.000 0.000 0.192 69 E C 1.676 178.403 176.600 0.211 0.000 0.984 69 E CA 1.023 57.498 56.400 0.126 0.000 0.806 69 E CB -0.617 29.151 29.700 0.112 0.000 0.750 69 E HN 0.345 nan 8.360 nan 0.000 0.458 70 D N 0.322 120.896 120.400 0.290 0.000 2.103 70 D HA -0.090 4.550 4.640 0.000 0.000 0.199 70 D C 2.201 178.810 176.300 0.514 0.000 0.978 70 D CA 0.636 54.937 54.000 0.502 0.000 0.829 70 D CB -0.278 40.880 40.800 0.597 0.000 0.981 70 D HN -0.004 nan 8.370 nan 0.000 0.464 71 V N 1.294 121.401 119.914 0.321 0.000 2.332 71 V HA -0.256 3.864 4.120 0.000 0.000 0.248 71 V C 2.578 178.731 176.094 0.099 0.000 1.055 71 V CA 1.732 64.078 62.300 0.077 0.000 1.038 71 V CB -0.519 31.193 31.823 -0.184 0.000 0.651 71 V HN 0.139 nan 8.190 nan 0.000 0.450 72 R N 0.231 120.783 120.500 0.088 0.000 2.094 72 R HA -0.230 4.110 4.340 0.000 0.000 0.239 72 R C 2.103 178.449 176.300 0.077 0.000 1.137 72 R CA 2.417 58.554 56.100 0.063 0.000 0.943 72 R CB -0.489 29.850 30.300 0.064 0.000 0.850 72 R HN 0.499 nan 8.270 nan 0.000 0.433 73 D N -0.528 119.968 120.400 0.160 0.000 2.123 73 D HA -0.208 4.432 4.640 0.000 0.000 0.196 73 D C 1.640 177.959 176.300 0.032 0.000 0.992 73 D CA 1.239 55.371 54.000 0.219 0.000 0.833 73 D CB -0.534 40.556 40.800 0.484 0.000 0.954 73 D HN 0.308 nan 8.370 nan 0.000 0.455 74 Y N 1.491 121.480 120.300 -0.519 0.000 2.128 74 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 74 Y C 2.189 177.916 175.900 -0.288 0.000 1.154 74 Y CA 1.366 58.945 58.100 -0.868 0.000 1.149 74 Y CB -0.521 37.565 38.460 -0.623 0.000 0.976 74 Y HN -0.061 nan 8.280 nan 0.000 0.505 75 L N -0.701 120.377 121.223 -0.242 0.000 2.083 75 L HA -0.234 4.106 4.340 0.000 0.000 0.209 75 L C 2.462 179.185 176.870 -0.245 0.000 1.083 75 L CA 1.122 55.785 54.840 -0.294 0.000 0.752 75 L CB -0.634 41.342 42.059 -0.138 0.000 0.899 75 L HN 0.273 nan 8.230 nan 0.000 0.433 76 L N -1.338 119.813 121.223 -0.120 0.000 2.141 76 L HA -0.245 4.095 4.340 0.000 0.000 0.209 76 L C 2.655 179.491 176.870 -0.056 0.000 1.094 76 L CA 1.093 55.897 54.840 -0.059 0.000 0.763 76 L CB -0.590 41.483 42.059 0.024 0.000 0.908 76 L HN 0.263 nan 8.230 nan 0.000 0.437 77 Y N 0.752 120.949 120.300 -0.172 0.000 2.200 77 Y HA -0.208 4.342 4.550 0.000 0.000 0.290 77 Y C 2.193 177.953 175.900 -0.233 0.000 1.137 77 Y CA 1.375 59.393 58.100 -0.137 0.000 1.163 77 Y CB -0.367 38.026 38.460 -0.112 0.000 0.988 77 Y HN -0.006 nan 8.280 nan 0.000 0.518 78 L N 0.465 121.186 121.223 -0.835 0.000 2.083 78 L HA -0.232 4.108 4.340 0.000 0.000 0.209 78 L C 2.750 179.314 176.870 -0.510 0.000 1.083 78 L CA 1.871 56.195 54.840 -0.860 0.000 0.752 78 L CB -0.747 40.823 42.059 -0.815 0.000 0.899 78 L HN 0.357 nan 8.230 nan 0.000 0.433 79 Q N 0.452 120.044 119.800 -0.347 0.000 2.050 79 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 79 Q C 2.292 178.183 176.000 -0.182 0.000 0.980 79 Q CA 1.800 57.472 55.803 -0.218 0.000 0.840 79 Q CB -0.063 28.587 28.738 -0.147 0.000 0.898 79 Q HN 0.505 nan 8.270 nan 0.000 0.424 80 A N 0.979 123.700 122.820 -0.166 0.000 2.019 80 A HA -0.173 4.147 4.320 0.000 0.000 0.219 80 A C 2.045 179.555 177.584 -0.124 0.000 1.164 80 A CA 1.342 53.321 52.037 -0.097 0.000 0.644 80 A CB -0.534 18.457 19.000 -0.016 0.000 0.805 80 A HN 0.405 nan 8.150 nan 0.000 0.449 81 R N -0.953 119.401 120.500 -0.242 0.000 2.235 81 R HA 0.059 4.399 4.340 0.000 0.000 0.213 81 R C 1.280 177.486 176.300 -0.157 0.000 1.059 81 R CA 1.032 56.997 56.100 -0.226 0.000 0.997 81 R CB -0.253 29.795 30.300 -0.420 0.000 0.884 81 R HN 0.737 nan 8.270 nan 0.000 0.462 82 G N 0.133 108.840 108.800 -0.155 0.000 2.141 82 G HA2 -0.219 3.741 3.960 0.000 0.000 0.231 82 G HA3 -0.219 3.741 3.960 0.000 0.000 0.231 82 G C -0.037 174.790 174.900 -0.122 0.000 0.984 82 G CA 0.028 45.060 45.100 -0.114 0.000 0.660 82 G HN 0.185 nan 8.290 nan 0.000 0.525 83 L N 0.791 121.913 121.223 -0.169 0.000 2.461 83 L HA 0.508 4.848 4.340 0.000 0.000 0.272 83 L C 1.384 178.179 176.870 -0.124 0.000 1.197 83 L CA 0.093 54.839 54.840 -0.157 0.000 0.836 83 L CB 0.612 42.531 42.059 -0.234 0.000 1.105 83 L HN 0.388 nan 8.230 nan 0.000 0.477 84 A N 2.775 125.542 122.820 -0.088 0.000 2.366 84 A HA 0.267 4.588 4.320 0.000 0.000 0.249 84 A C 1.221 178.765 177.584 -0.067 0.000 1.084 84 A CA -0.535 51.463 52.037 -0.064 0.000 0.794 84 A CB 0.691 19.667 19.000 -0.040 0.000 1.034 84 A HN 0.601 nan 8.150 nan 0.000 0.491 85 V N 1.285 121.166 119.914 -0.056 0.000 2.282 85 V HA -0.264 3.856 4.120 0.000 0.000 0.249 85 V C 2.580 178.650 176.094 -0.041 0.000 1.057 85 V CA 2.715 64.983 62.300 -0.053 0.000 1.032 85 V CB -0.792 31.006 31.823 -0.042 0.000 0.645 85 V HN 1.027 nan 8.190 nan 0.000 0.447 86 K N -0.103 120.281 120.400 -0.027 0.000 2.147 86 K HA -0.138 4.182 4.320 0.000 0.000 0.205 86 K C 2.087 178.688 176.600 0.000 0.000 1.049 86 K CA 1.859 58.138 56.287 -0.014 0.000 0.936 86 K CB -0.546 31.950 32.500 -0.008 0.000 0.722 86 K HN 0.530 nan 8.250 nan 0.000 0.446 87 T N 0.892 115.444 114.554 -0.003 0.000 2.737 87 T HA -0.057 4.293 4.350 0.000 0.000 0.265 87 T C 1.721 176.460 174.700 0.065 0.000 1.038 87 T CA 1.556 63.679 62.100 0.039 0.000 1.144 87 T CB -0.209 68.662 68.868 0.005 0.000 0.866 87 T HN 0.157 nan 8.240 nan 0.000 0.434 88 I N 1.123 121.664 120.570 -0.049 0.000 2.264 88 I HA -0.244 3.926 4.170 0.000 0.000 0.248 88 I C 2.761 178.874 176.117 -0.007 0.000 1.111 88 I CA 1.429 62.671 61.300 -0.097 0.000 1.382 88 I CB -0.487 37.422 38.000 -0.151 0.000 1.060 88 I HN 0.312 nan 8.210 nan 0.000 0.418 89 Q N 0.115 119.912 119.800 -0.005 0.000 2.119 89 Q HA -0.277 4.063 4.340 0.000 0.000 0.201 89 Q C 2.201 178.213 176.000 0.020 0.000 0.972 89 Q CA 1.456 57.258 55.803 -0.001 0.000 0.847 89 Q CB -0.135 28.594 28.738 -0.015 0.000 0.903 89 Q HN 0.400 nan 8.270 nan 0.000 0.433 90 Q N 0.162 119.988 119.800 0.043 0.000 2.096 90 Q HA -0.210 4.131 4.340 0.000 0.000 0.204 90 Q C 1.645 177.661 176.000 0.028 0.000 0.982 90 Q CA 1.694 57.512 55.803 0.025 0.000 0.850 90 Q CB -0.113 28.642 28.738 0.029 0.000 0.901 90 Q HN 0.529 nan 8.270 nan 0.000 0.422 91 H N -0.876 118.193 119.070 -0.001 0.000 2.321 91 H HA -0.121 4.435 4.556 0.000 0.000 0.300 91 H C 1.965 177.303 175.328 0.018 0.000 1.087 91 H CA 1.398 57.479 56.048 0.055 0.000 1.319 91 H CB -0.020 29.812 29.762 0.115 0.000 1.379 91 H HN 0.273 nan 8.280 nan 0.000 0.501 92 L N 0.911 122.195 121.223 0.101 0.000 1.989 92 L HA -0.071 4.269 4.340 0.000 0.000 0.211 92 L C 2.646 179.492 176.870 -0.040 0.000 1.071 92 L CA 2.011 56.848 54.840 -0.004 0.000 0.749 92 L CB -1.157 40.888 42.059 -0.024 0.000 0.890 92 L HN 0.251 nan 8.230 nan 0.000 0.431 93 G N -1.375 107.407 108.800 -0.031 0.000 2.469 93 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 93 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 93 G C 1.426 176.283 174.900 -0.072 0.000 1.150 93 G CA 0.752 45.821 45.100 -0.052 0.000 0.763 93 G HN 0.479 nan 8.290 nan 0.000 0.561 94 Q N -0.121 119.635 119.800 -0.073 0.000 2.137 94 Q HA 0.140 4.480 4.340 0.000 0.000 0.198 94 Q C 2.836 178.807 176.000 -0.048 0.000 0.960 94 Q CA 0.461 56.208 55.803 -0.092 0.000 0.847 94 Q CB -0.309 28.368 28.738 -0.102 0.000 0.915 94 Q HN 0.505 nan 8.270 nan 0.000 0.448 95 L N 0.679 121.873 121.223 -0.048 0.000 2.017 95 L HA -0.225 4.115 4.340 0.000 0.000 0.208 95 L C 2.075 178.971 176.870 0.043 0.000 1.073 95 L CA 1.157 55.980 54.840 -0.030 0.000 0.745 95 L CB -0.587 41.324 42.059 -0.248 0.000 0.894 95 L HN 0.315 nan 8.230 nan 0.000 0.432 96 N N -0.027 118.645 118.700 -0.047 0.000 2.037 96 N HA -0.303 4.438 4.740 0.000 0.000 0.196 96 N C 1.934 177.453 175.510 0.015 0.000 1.034 96 N CA 1.914 54.945 53.050 -0.031 0.000 0.861 96 N CB -0.209 38.245 38.487 -0.054 0.000 1.039 96 N HN 0.329 nan 8.380 nan 0.000 0.427 97 M N 0.791 120.371 119.600 -0.033 0.000 2.086 97 M HA -0.145 4.335 4.480 0.000 0.000 0.261 97 M C 2.134 178.420 176.300 -0.024 0.000 1.067 97 M CA 1.418 56.674 55.300 -0.073 0.000 1.116 97 M CB -0.178 32.294 32.600 -0.215 0.000 1.348 97 M HN 0.167 nan 8.290 nan 0.000 0.407 98 L N 0.253 121.484 121.223 0.014 0.000 2.012 98 L HA -0.224 4.116 4.340 0.000 0.000 0.210 98 L C 2.059 178.992 176.870 0.104 0.000 1.073 98 L CA 2.236 57.114 54.840 0.064 0.000 0.748 98 L CB -1.064 41.062 42.059 0.112 0.000 0.891 98 L HN 0.424 nan 8.230 nan 0.000 0.431 99 H N -0.918 118.199 119.070 0.079 0.000 2.326 99 H HA -0.108 4.448 4.556 0.000 0.000 0.301 99 H C 2.372 177.714 175.328 0.023 0.000 1.081 99 H CA 2.007 58.081 56.048 0.043 0.000 1.334 99 H CB -0.155 29.582 29.762 -0.041 0.000 1.385 99 H HN 0.293 nan 8.280 nan 0.000 0.504 100 R N 0.781 121.355 120.500 0.122 0.000 2.083 100 R HA -0.089 4.251 4.340 0.000 0.000 0.237 100 R C 1.779 178.120 176.300 0.069 0.000 1.137 100 R CA 1.388 57.530 56.100 0.070 0.000 0.951 100 R CB 0.121 30.448 30.300 0.044 0.000 0.851 100 R HN 0.120 nan 8.270 nan 0.000 0.434 101 R N 0.070 120.613 120.500 0.073 0.000 2.280 101 R HA 0.058 4.398 4.340 0.000 0.000 0.207 101 R C 1.806 178.166 176.300 0.101 0.000 1.043 101 R CA 0.791 56.947 56.100 0.093 0.000 1.006 101 R CB 0.026 30.391 30.300 0.108 0.000 0.885 101 R HN 0.243 nan 8.270 nan 0.000 0.467 102 S N -0.668 115.090 115.700 0.098 0.000 2.501 102 S HA 0.106 4.577 4.470 0.000 0.000 0.220 102 S C 1.160 175.800 174.600 0.065 0.000 0.997 102 S CA 0.750 59.016 58.200 0.109 0.000 0.919 102 S CB 0.558 63.857 63.200 0.165 0.000 0.778 102 S HN 0.600 nan 8.310 nan 0.000 0.523 103 G N 1.169 110.000 108.800 0.051 0.000 2.142 103 G HA2 -0.193 3.767 3.960 0.000 0.000 0.225 103 G HA3 -0.193 3.767 3.960 0.000 0.000 0.225 103 G C -0.203 174.703 174.900 0.011 0.000 1.015 103 G CA -0.140 44.979 45.100 0.031 0.000 0.716 103 G HN 0.402 nan 8.290 nan 0.000 0.508 104 L N -0.327 120.905 121.223 0.015 0.000 2.313 104 L HA 0.587 4.928 4.340 0.000 0.000 0.268 104 L C -1.949 174.945 176.870 0.040 0.000 1.010 104 L CA -2.634 52.208 54.840 0.004 0.000 0.814 104 L CB 1.725 43.756 42.059 -0.048 0.000 1.304 104 L HN -0.149 nan 8.230 nan 0.000 0.441 105 P HA 0.104 nan 4.420 nan 0.000 0.268 105 P C -1.033 176.240 177.300 -0.046 0.000 1.204 105 P CA -0.045 63.045 63.100 -0.016 0.000 0.768 105 P CB 0.359 32.036 31.700 -0.038 0.000 0.842 106 R N 5.268 125.733 120.500 -0.059 0.000 2.389 106 R HA 0.113 4.453 4.340 0.000 0.000 0.295 106 R C -1.502 174.686 176.300 -0.186 0.000 1.075 106 R CA -1.339 54.691 56.100 -0.116 0.000 1.005 106 R CB -0.044 30.220 30.300 -0.061 0.000 0.987 106 R HN 0.400 nan 8.270 nan 0.000 0.452 107 P HA -0.211 nan 4.420 nan 0.000 0.216 107 P C 1.073 178.283 177.300 -0.150 0.000 1.154 107 P CA 1.394 64.338 63.100 -0.260 0.000 0.865 107 P CB 0.236 31.730 31.700 -0.343 0.000 0.789 108 S N -0.881 114.743 115.700 -0.127 0.000 2.400 108 S HA -0.144 4.326 4.470 0.000 0.000 0.232 108 S C 0.998 175.561 174.600 -0.063 0.000 1.025 108 S CA 1.214 59.365 58.200 -0.082 0.000 0.993 108 S CB -1.048 62.111 63.200 -0.068 0.000 0.808 108 S HN 0.235 nan 8.310 nan 0.000 0.478 109 D N 1.794 122.155 120.400 -0.065 0.000 2.395 109 D HA 0.099 4.739 4.640 0.000 0.000 0.250 109 D C 0.208 176.482 176.300 -0.044 0.000 1.203 109 D CA 0.112 54.084 54.000 -0.047 0.000 0.872 109 D CB -0.168 40.608 40.800 -0.041 0.000 0.941 109 D HN 0.406 nan 8.370 nan 0.000 0.504 110 S N -1.036 114.636 115.700 -0.046 0.000 2.568 110 S HA 0.271 4.742 4.470 0.000 0.000 0.293 110 S C 0.848 175.432 174.600 -0.027 0.000 1.089 110 S CA -0.829 57.350 58.200 -0.036 0.000 0.945 110 S CB 2.528 65.703 63.200 -0.042 0.000 1.077 110 S HN -0.191 nan 8.310 nan 0.000 0.485 111 N N 1.853 120.542 118.700 -0.018 0.000 2.036 111 N HA -0.128 4.612 4.740 0.000 0.000 0.195 111 N C 1.919 177.423 175.510 -0.010 0.000 1.037 111 N CA 2.295 55.337 53.050 -0.012 0.000 0.855 111 N CB -0.874 37.609 38.487 -0.007 0.000 1.033 111 N HN 0.834 nan 8.380 nan 0.000 0.423 112 A N -0.139 122.677 122.820 -0.006 0.000 1.902 112 A HA -0.081 4.239 4.320 0.000 0.000 0.217 112 A C 2.511 180.091 177.584 -0.006 0.000 1.181 112 A CA 1.775 53.813 52.037 0.002 0.000 0.623 112 A CB -0.867 18.142 19.000 0.015 0.000 0.818 112 A HN 0.184 nan 8.150 nan 0.000 0.443 113 V N -0.575 119.327 119.914 -0.019 0.000 2.379 113 V HA -0.175 3.945 4.120 0.000 0.000 0.245 113 V C 2.764 178.839 176.094 -0.031 0.000 1.044 113 V CA 2.085 64.366 62.300 -0.031 0.000 1.036 113 V CB -0.749 31.041 31.823 -0.054 0.000 0.664 113 V HN 0.549 nan 8.190 nan 0.000 0.453 114 S N 0.183 115.865 115.700 -0.030 0.000 2.365 114 S HA -0.216 4.255 4.470 0.000 0.000 0.225 114 S C 1.904 176.491 174.600 -0.022 0.000 1.039 114 S CA 1.898 60.082 58.200 -0.027 0.000 1.033 114 S CB -0.409 62.777 63.200 -0.023 0.000 0.887 114 S HN 0.446 nan 8.310 nan 0.000 0.447 115 L N 1.253 122.466 121.223 -0.017 0.000 1.994 115 L HA -0.114 4.226 4.340 0.000 0.000 0.208 115 L C 2.505 179.366 176.870 -0.015 0.000 1.071 115 L CA 1.285 56.117 54.840 -0.013 0.000 0.745 115 L CB -0.893 41.162 42.059 -0.007 0.000 0.892 115 L HN 0.311 nan 8.230 nan 0.000 0.431 116 V N -3.856 116.049 119.914 -0.015 0.000 2.407 116 V HA -0.270 3.850 4.120 0.000 0.000 0.248 116 V C 2.543 178.619 176.094 -0.031 0.000 1.055 116 V CA 1.259 63.547 62.300 -0.019 0.000 1.049 116 V CB -0.700 31.111 31.823 -0.019 0.000 0.662 116 V HN 0.316 nan 8.190 nan 0.000 0.455 117 M N 0.208 119.787 119.600 -0.034 0.000 2.117 117 M HA -0.098 4.383 4.480 0.000 0.000 0.262 117 M C 2.419 178.698 176.300 -0.035 0.000 1.065 117 M CA 1.951 57.227 55.300 -0.041 0.000 1.114 117 M CB -1.257 31.319 32.600 -0.040 0.000 1.361 117 M HN 0.404 nan 8.290 nan 0.000 0.408 118 R N -0.067 120.416 120.500 -0.029 0.000 2.073 118 R HA -0.171 4.169 4.340 0.000 0.000 0.234 118 R C 2.435 178.721 176.300 -0.024 0.000 1.134 118 R CA 1.755 57.841 56.100 -0.025 0.000 0.952 118 R CB -0.224 30.064 30.300 -0.020 0.000 0.850 118 R HN 0.294 nan 8.270 nan 0.000 0.433 119 R N 0.546 121.032 120.500 -0.023 0.000 2.073 119 R HA -0.144 4.196 4.340 0.000 0.000 0.234 119 R C 2.213 178.496 176.300 -0.028 0.000 1.134 119 R CA 1.860 57.947 56.100 -0.022 0.000 0.952 119 R CB -0.397 29.892 30.300 -0.017 0.000 0.850 119 R HN 0.263 nan 8.270 nan 0.000 0.433 120 I N 0.589 121.137 120.570 -0.036 0.000 2.163 120 I HA -0.287 3.883 4.170 0.000 0.000 0.243 120 I C 2.773 178.863 176.117 -0.045 0.000 1.085 120 I CA 1.468 62.740 61.300 -0.047 0.000 1.347 120 I CB -0.287 37.674 38.000 -0.065 0.000 1.044 120 I HN 0.228 nan 8.210 nan 0.000 0.408 121 R N 0.678 121.153 120.500 -0.041 0.000 2.112 121 R HA -0.233 4.107 4.340 0.000 0.000 0.242 121 R C 2.359 178.641 176.300 -0.031 0.000 1.137 121 R CA 1.821 57.899 56.100 -0.036 0.000 0.944 121 R CB -0.240 30.040 30.300 -0.032 0.000 0.857 121 R HN 0.322 nan 8.270 nan 0.000 0.435 122 K N 0.285 120.669 120.400 -0.027 0.000 2.002 122 K HA -0.169 4.152 4.320 0.000 0.000 0.209 122 K C 2.058 178.644 176.600 -0.023 0.000 1.048 122 K CA 1.692 57.965 56.287 -0.023 0.000 0.930 122 K CB -0.045 32.444 32.500 -0.020 0.000 0.714 122 K HN 0.291 nan 8.250 nan 0.000 0.438 123 E N 0.549 120.734 120.200 -0.025 0.000 2.110 123 E HA -0.167 4.183 4.350 0.000 0.000 0.193 123 E C 1.810 178.393 176.600 -0.028 0.000 0.988 123 E CA 1.066 57.451 56.400 -0.025 0.000 0.804 123 E CB -0.088 29.597 29.700 -0.026 0.000 0.745 123 E HN 0.248 nan 8.360 nan 0.000 0.458 124 N N 0.348 119.027 118.700 -0.034 0.000 2.142 124 N HA -0.115 4.625 4.740 0.000 0.000 0.186 124 N C 1.867 177.359 175.510 -0.029 0.000 1.023 124 N CA 0.746 53.774 53.050 -0.037 0.000 0.852 124 N CB -0.360 38.100 38.487 -0.046 0.000 0.998 124 N HN -0.040 nan 8.380 nan 0.000 0.424 125 V N 1.410 121.308 119.914 -0.027 0.000 2.287 125 V HA -0.220 3.900 4.120 0.000 0.000 0.248 125 V C 1.537 177.620 176.094 -0.020 0.000 1.053 125 V CA 1.744 64.030 62.300 -0.023 0.000 1.027 125 V CB -0.511 31.299 31.823 -0.022 0.000 0.646 125 V HN 0.241 nan 8.190 nan 0.000 0.447 126 D N 0.292 120.681 120.400 -0.019 0.000 2.178 126 D HA -0.096 4.544 4.640 0.000 0.000 0.201 126 D C 2.060 178.351 176.300 -0.016 0.000 0.980 126 D CA 1.496 55.486 54.000 -0.017 0.000 0.842 126 D CB -0.246 40.544 40.800 -0.016 0.000 0.948 126 D HN 0.463 nan 8.370 nan 0.000 0.472 127 A N -0.475 122.334 122.820 -0.019 0.000 2.209 127 A HA 0.328 4.648 4.320 0.000 0.000 0.212 127 A C 1.744 179.318 177.584 -0.017 0.000 1.158 127 A CA 1.296 53.321 52.037 -0.019 0.000 0.742 127 A CB -0.213 18.773 19.000 -0.023 0.000 0.790 127 A HN 0.278 nan 8.150 nan 0.000 0.472 128 G N -0.714 108.075 108.800 -0.017 0.000 2.131 128 G HA2 -0.230 3.730 3.960 0.000 0.000 0.223 128 G HA3 -0.230 3.730 3.960 0.000 0.000 0.223 128 G C -0.069 174.821 174.900 -0.015 0.000 0.990 128 G CA 0.249 45.340 45.100 -0.015 0.000 0.671 128 G HN 0.756 nan 8.290 nan 0.000 0.521 129 E N 0.639 120.828 120.200 -0.019 0.000 2.417 129 E HA 0.335 4.685 4.350 0.000 0.000 0.261 129 E C 0.431 177.023 176.600 -0.014 0.000 1.000 129 E CA -0.002 56.386 56.400 -0.020 0.000 0.919 129 E CB 0.278 29.961 29.700 -0.027 0.000 0.955 129 E HN 0.420 nan 8.360 nan 0.000 0.455 130 R N 2.607 123.103 120.500 -0.007 0.000 2.534 130 R HA 0.417 4.757 4.340 0.000 0.000 0.301 130 R C -0.718 175.589 176.300 0.012 0.000 0.961 130 R CA -0.841 55.260 56.100 0.001 0.000 0.871 130 R CB 1.971 32.273 30.300 0.004 0.000 1.170 130 R HN 0.573 nan 8.270 nan 0.000 0.446 131 A N 3.439 126.267 122.820 0.014 0.000 2.498 131 A HA 0.162 4.482 4.320 0.000 0.000 0.239 131 A C -0.026 177.596 177.584 0.063 0.000 1.068 131 A CA 0.099 52.156 52.037 0.032 0.000 0.766 131 A CB 0.277 19.290 19.000 0.020 0.000 1.003 131 A HN 0.437 nan 8.150 nan 0.000 0.497 132 K N 0.773 121.244 120.400 0.118 0.000 2.132 132 K HA 0.547 4.867 4.320 0.000 0.000 0.241 132 K C -0.250 176.454 176.600 0.174 0.000 1.000 132 K CA -0.378 56.028 56.287 0.198 0.000 0.911 132 K CB 1.217 33.923 32.500 0.343 0.000 1.093 132 K HN 0.845 nan 8.250 nan 0.000 0.460 133 Q N -0.293 119.506 119.800 -0.001 0.000 2.340 133 Q HA 0.497 4.838 4.340 0.000 0.000 0.276 133 Q C -1.443 174.024 176.000 -0.889 0.000 1.048 133 Q CA -0.657 54.986 55.803 -0.267 0.000 0.832 133 Q CB 2.125 30.836 28.738 -0.045 0.000 1.373 133 Q HN 0.734 nan 8.270 nan 0.000 0.409 134 A N 2.461 124.651 122.820 -1.049 0.000 2.561 134 A HA 0.143 4.463 4.320 0.000 0.000 0.234 134 A C -0.297 177.041 177.584 -0.409 0.000 1.055 134 A CA -0.166 51.300 52.037 -0.952 0.000 0.756 134 A CB 0.005 18.756 19.000 -0.415 0.000 0.986 134 A HN 0.659 nan 8.150 nan 0.000 0.505 135 L N 2.605 123.717 121.223 -0.186 0.000 2.499 135 L HA 0.400 4.740 4.340 0.000 0.000 0.273 135 L C 0.866 177.827 176.870 0.152 0.000 1.195 135 L CA 0.676 55.528 54.840 0.019 0.000 0.882 135 L CB 0.121 42.208 42.059 0.047 0.000 1.133 135 L HN 0.844 nan 8.230 nan 0.000 0.483 136 A N 5.464 128.357 122.820 0.122 0.000 2.488 136 A HA 0.194 4.514 4.320 0.000 0.000 0.249 136 A C -0.520 177.234 177.584 0.283 0.000 1.083 136 A CA -0.140 51.963 52.037 0.109 0.000 0.768 136 A CB -0.455 18.572 19.000 0.044 0.000 1.017 136 A HN 0.669 nan 8.150 nan 0.000 0.496 137 F N 2.841 122.731 119.950 -0.099 0.000 2.293 137 F HA 0.400 4.927 4.527 0.000 0.000 0.370 137 F C 0.255 175.990 175.800 -0.109 0.000 1.090 137 F CA -0.286 57.507 58.000 -0.344 0.000 1.133 137 F CB 0.535 39.151 39.000 -0.640 0.000 1.360 137 F HN 0.755 nan 8.300 nan 0.000 0.489 138 E N 2.652 122.654 120.200 -0.331 0.000 2.284 138 E HA 0.291 4.641 4.350 0.000 0.000 0.255 138 E C 0.678 176.984 176.600 -0.491 0.000 1.052 138 E CA -0.937 55.355 56.400 -0.178 0.000 0.904 138 E CB 0.866 30.541 29.700 -0.041 0.000 1.217 138 E HN 0.428 nan 8.360 nan 0.000 0.438 139 R N 0.587 120.900 120.500 -0.311 0.000 2.117 139 R HA -0.160 4.180 4.340 0.000 0.000 0.243 139 R C 2.045 178.185 176.300 -0.266 0.000 1.143 139 R CA 2.724 58.613 56.100 -0.352 0.000 0.968 139 R CB -1.131 29.137 30.300 -0.054 0.000 0.863 139 R HN 0.740 nan 8.270 nan 0.000 0.444 140 T N -2.265 112.176 114.554 -0.188 0.000 2.951 140 T HA -0.042 4.308 4.350 0.000 0.000 0.268 140 T C 1.291 175.892 174.700 -0.165 0.000 1.073 140 T CA 1.249 63.272 62.100 -0.129 0.000 1.134 140 T CB -0.213 68.624 68.868 -0.052 0.000 0.884 140 T HN 0.198 nan 8.240 nan 0.000 0.479 141 D N 0.396 120.621 120.400 -0.292 0.000 2.137 141 D HA 0.025 4.665 4.640 0.000 0.000 0.202 141 D C 1.655 177.660 176.300 -0.490 0.000 0.970 141 D CA 0.681 54.469 54.000 -0.354 0.000 0.837 141 D CB -0.355 40.075 40.800 -0.617 0.000 0.981 141 D HN 0.387 nan 8.370 nan 0.000 0.475 142 F N 2.538 121.950 119.950 -0.895 0.000 2.146 142 F HA -0.147 4.380 4.527 0.000 0.000 0.298 142 F C 1.724 177.365 175.800 -0.265 0.000 1.096 142 F CA 1.227 58.872 58.000 -0.591 0.000 1.275 142 F CB -0.197 38.385 39.000 -0.695 0.000 1.008 142 F HN -0.241 nan 8.300 nan 0.000 0.480 143 D N 0.012 120.172 120.400 -0.399 0.000 2.097 143 D HA -0.238 4.402 4.640 0.000 0.000 0.195 143 D C 2.247 178.398 176.300 -0.249 0.000 0.989 143 D CA 1.582 55.364 54.000 -0.364 0.000 0.827 143 D CB -0.667 40.006 40.800 -0.213 0.000 0.966 143 D HN 0.498 nan 8.370 nan 0.000 0.456 144 Q N 0.700 120.402 119.800 -0.163 0.000 2.061 144 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 144 Q C 2.100 178.061 176.000 -0.065 0.000 0.984 144 Q CA 1.394 57.145 55.803 -0.087 0.000 0.846 144 Q CB 0.021 28.741 28.738 -0.029 0.000 0.902 144 Q HN 0.080 nan 8.270 nan 0.000 0.421 145 V N 1.182 121.073 119.914 -0.038 0.000 2.343 145 V HA -0.271 3.849 4.120 0.000 0.000 0.247 145 V C 2.509 178.574 176.094 -0.049 0.000 1.051 145 V CA 2.171 64.491 62.300 0.033 0.000 1.036 145 V CB -0.657 31.273 31.823 0.178 0.000 0.654 145 V HN 0.370 nan 8.190 nan 0.000 0.451 146 R N 0.485 120.871 120.500 -0.190 0.000 2.073 146 R HA -0.153 4.187 4.340 0.000 0.000 0.234 146 R C 2.640 178.863 176.300 -0.129 0.000 1.134 146 R CA 1.833 57.803 56.100 -0.217 0.000 0.952 146 R CB -0.550 29.494 30.300 -0.426 0.000 0.850 146 R HN 0.668 nan 8.270 nan 0.000 0.433 147 S N 0.542 116.167 115.700 -0.126 0.000 2.428 147 S HA -0.018 4.453 4.470 0.000 0.000 0.230 147 S C 2.008 176.577 174.600 -0.052 0.000 1.014 147 S CA 0.584 58.734 58.200 -0.084 0.000 0.957 147 S CB -0.160 62.990 63.200 -0.083 0.000 0.784 147 S HN 0.226 nan 8.310 nan 0.000 0.499 148 L N -0.089 121.108 121.223 -0.043 0.000 2.217 148 L HA 0.156 4.496 4.340 0.000 0.000 0.211 148 L C 2.259 179.123 176.870 -0.010 0.000 1.107 148 L CA 0.774 55.599 54.840 -0.024 0.000 0.783 148 L CB -0.295 41.754 42.059 -0.016 0.000 0.919 148 L HN 0.367 nan 8.230 nan 0.000 0.442 149 M N -1.067 118.529 119.600 -0.007 0.000 2.331 149 M HA 0.038 4.519 4.480 0.000 0.000 0.266 149 M C 1.854 178.160 176.300 0.009 0.000 1.055 149 M CA 0.431 55.737 55.300 0.010 0.000 1.048 149 M CB -0.011 32.606 32.600 0.028 0.000 1.460 149 M HN 0.273 nan 8.290 nan 0.000 0.519 150 E N -0.120 120.076 120.200 -0.007 0.000 2.409 150 E HA -0.110 4.240 4.350 0.000 0.000 0.198 150 E C 0.801 177.406 176.600 0.009 0.000 1.024 150 E CA 0.808 57.207 56.400 -0.002 0.000 0.861 150 E CB -0.261 29.425 29.700 -0.023 0.000 0.788 150 E HN 0.399 nan 8.360 nan 0.000 0.521 151 N N 1.034 119.738 118.700 0.007 0.000 2.412 151 N HA -0.030 4.710 4.740 0.000 0.000 0.184 151 N C 0.213 175.735 175.510 0.019 0.000 1.101 151 N CA 0.240 53.296 53.050 0.010 0.000 0.881 151 N CB 0.614 39.103 38.487 0.004 0.000 0.969 151 N HN 0.047 nan 8.380 nan 0.000 0.459 152 S N 0.920 116.636 115.700 0.026 0.000 2.549 152 S HA 0.069 4.539 4.470 0.000 0.000 0.279 152 S C 0.501 175.129 174.600 0.045 0.000 1.321 152 S CA -0.336 57.885 58.200 0.034 0.000 1.054 152 S CB 0.775 63.999 63.200 0.039 0.000 0.899 152 S HN 0.092 nan 8.310 nan 0.000 0.497 153 D N 3.338 123.764 120.400 0.044 0.000 2.369 153 D HA 0.083 4.723 4.640 0.000 0.000 0.211 153 D C 0.224 176.563 176.300 0.065 0.000 1.077 153 D CA -0.013 54.018 54.000 0.052 0.000 0.842 153 D CB 0.234 41.058 40.800 0.039 0.000 0.947 153 D HN 0.477 nan 8.370 nan 0.000 0.509 154 R N 0.628 121.168 120.500 0.067 0.000 2.522 154 R HA 0.032 4.372 4.340 0.000 0.000 0.284 154 R C 1.243 177.614 176.300 0.118 0.000 1.032 154 R CA -0.280 55.867 56.100 0.078 0.000 1.049 154 R CB 1.046 31.384 30.300 0.064 0.000 0.956 154 R HN 0.073 nan 8.270 nan 0.000 0.422 155 C N 2.836 122.220 119.300 0.141 0.000 2.401 155 C HA -0.192 4.269 4.460 0.000 0.000 0.276 155 C C 2.736 177.887 174.990 0.268 0.000 1.233 155 C CA 1.404 60.564 59.018 0.236 0.000 1.753 155 C CB -0.629 27.239 27.740 0.213 0.000 2.029 155 C HN 0.898 nan 8.230 nan 0.000 0.478 156 Q N 0.731 120.624 119.800 0.155 0.000 2.030 156 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 156 Q C 1.724 177.748 176.000 0.040 0.000 0.986 156 Q CA 2.612 58.460 55.803 0.076 0.000 0.843 156 Q CB -0.458 28.310 28.738 0.050 0.000 0.904 156 Q HN 0.619 nan 8.270 nan 0.000 0.420 157 D N 0.101 120.539 120.400 0.063 0.000 2.097 157 D HA -0.138 4.502 4.640 0.000 0.000 0.195 157 D C 2.018 178.364 176.300 0.076 0.000 0.989 157 D CA 1.498 55.532 54.000 0.056 0.000 0.827 157 D CB -0.234 40.601 40.800 0.059 0.000 0.966 157 D HN 0.396 nan 8.370 nan 0.000 0.456 158 I N 0.790 121.439 120.570 0.132 0.000 2.208 158 I HA -0.263 3.907 4.170 0.000 0.000 0.245 158 I C 2.688 178.917 176.117 0.186 0.000 1.097 158 I CA 0.952 62.368 61.300 0.193 0.000 1.363 158 I CB -0.207 37.953 38.000 0.267 0.000 1.051 158 I HN -0.053 nan 8.210 nan 0.000 0.413 159 R N 1.114 121.653 120.500 0.064 0.000 2.070 159 R HA -0.191 4.149 4.340 0.000 0.000 0.233 159 R C 2.122 178.299 176.300 -0.204 0.000 1.137 159 R CA 1.978 57.815 56.100 -0.439 0.000 0.945 159 R CB -0.203 29.555 30.300 -0.902 0.000 0.845 159 R HN 0.345 nan 8.270 nan 0.000 0.430 160 N N 0.771 119.394 118.700 -0.128 0.000 2.166 160 N HA -0.166 4.574 4.740 0.000 0.000 0.186 160 N C 1.631 177.139 175.510 -0.003 0.000 1.019 160 N CA 0.853 53.848 53.050 -0.091 0.000 0.856 160 N CB -0.339 38.108 38.487 -0.068 0.000 0.993 160 N HN 0.133 nan 8.380 nan 0.000 0.426 161 L N 0.985 122.235 121.223 0.046 0.000 2.046 161 L HA -0.006 4.335 4.340 0.000 0.000 0.208 161 L C 2.134 179.090 176.870 0.144 0.000 1.077 161 L CA 1.251 56.156 54.840 0.108 0.000 0.747 161 L CB -1.103 41.023 42.059 0.112 0.000 0.896 161 L HN 0.128 nan 8.230 nan 0.000 0.432 162 A N -1.467 121.445 122.820 0.154 0.000 1.930 162 A HA -0.250 4.070 4.320 0.000 0.000 0.217 162 A C 2.248 179.962 177.584 0.216 0.000 1.175 162 A CA 1.533 53.707 52.037 0.228 0.000 0.627 162 A CB -0.944 18.230 19.000 0.290 0.000 0.815 162 A HN 0.443 nan 8.150 nan 0.000 0.443 163 F N 0.710 120.596 119.950 -0.107 0.000 2.102 163 F HA -0.111 4.416 4.527 0.000 0.000 0.298 163 F C 1.802 177.369 175.800 -0.388 0.000 1.105 163 F CA 1.657 59.360 58.000 -0.495 0.000 1.239 163 F CB -0.365 38.055 39.000 -0.967 0.000 0.991 163 F HN 0.130 nan 8.300 nan 0.000 0.474 164 L N 0.123 120.993 121.223 -0.589 0.000 2.083 164 L HA -0.110 4.230 4.340 0.000 0.000 0.209 164 L C 2.836 179.383 176.870 -0.538 0.000 1.083 164 L CA 1.278 55.670 54.840 -0.746 0.000 0.752 164 L CB -1.595 40.234 42.059 -0.382 0.000 0.899 164 L HN 0.367 nan 8.230 nan 0.000 0.433 165 G N 0.416 109.066 108.800 -0.251 0.000 2.459 165 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 165 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 165 G C 1.588 176.341 174.900 -0.245 0.000 1.183 165 G CA 0.791 45.716 45.100 -0.291 0.000 0.776 165 G HN 0.272 nan 8.290 nan 0.000 0.552 166 I N 1.406 121.880 120.570 -0.161 0.000 2.226 166 I HA -0.205 3.965 4.170 0.000 0.000 0.245 166 I C 3.323 179.298 176.117 -0.236 0.000 1.100 166 I CA 0.960 62.189 61.300 -0.118 0.000 1.374 166 I CB -0.261 37.766 38.000 0.045 0.000 1.057 166 I HN 0.263 nan 8.210 nan 0.000 0.413 167 A N 0.249 122.794 122.820 -0.459 0.000 1.883 167 A HA -0.303 4.017 4.320 0.000 0.000 0.217 167 A C 2.298 179.749 177.584 -0.221 0.000 1.186 167 A CA 1.881 53.674 52.037 -0.407 0.000 0.624 167 A CB -1.086 17.520 19.000 -0.656 0.000 0.822 167 A HN 0.526 nan 8.150 nan 0.000 0.444 168 Y N 0.472 120.560 120.300 -0.354 0.000 2.184 168 Y HA -0.164 4.387 4.550 0.000 0.000 0.290 168 Y C 2.270 178.039 175.900 -0.219 0.000 1.129 168 Y CA 1.947 59.891 58.100 -0.262 0.000 1.144 168 Y CB -0.570 37.670 38.460 -0.367 0.000 0.995 168 Y HN 0.476 nan 8.280 nan 0.000 0.513 169 N N -1.235 117.348 118.700 -0.195 0.000 2.104 169 N HA -0.206 4.535 4.740 0.000 0.000 0.190 169 N C 1.549 176.947 175.510 -0.187 0.000 1.024 169 N CA 2.063 55.013 53.050 -0.166 0.000 0.853 169 N CB -0.136 38.316 38.487 -0.059 0.000 1.008 169 N HN 0.548 nan 8.380 nan 0.000 0.424 170 T N -2.489 111.965 114.554 -0.166 0.000 3.015 170 T HA 0.157 4.507 4.350 0.000 0.000 0.250 170 T C 0.955 175.555 174.700 -0.166 0.000 1.057 170 T CA 0.086 62.106 62.100 -0.134 0.000 1.066 170 T CB 0.138 68.954 68.868 -0.086 0.000 0.959 170 T HN 0.154 nan 8.240 nan 0.000 0.488 171 L N -0.176 120.927 121.223 -0.200 0.000 4.179 171 L HA -0.129 4.212 4.340 0.000 0.000 0.418 171 L C 0.175 176.929 176.870 -0.195 0.000 1.168 171 L CA 0.367 55.080 54.840 -0.212 0.000 0.972 171 L CB -2.295 39.613 42.059 -0.252 0.000 2.005 171 L HN 0.440 nan 8.230 nan 0.000 0.935 172 L N -0.295 120.847 121.223 -0.135 0.000 2.439 172 L HA 0.252 4.592 4.340 0.000 0.000 0.269 172 L C 1.362 178.205 176.870 -0.045 0.000 1.179 172 L CA -0.212 54.574 54.840 -0.090 0.000 0.828 172 L CB 0.475 42.509 42.059 -0.041 0.000 1.106 172 L HN 0.132 nan 8.230 nan 0.000 0.467 173 R N 1.574 122.063 120.500 -0.018 0.000 2.679 173 R HA 0.097 4.437 4.340 0.000 0.000 0.269 173 R C 1.521 177.872 176.300 0.086 0.000 1.076 173 R CA -0.198 55.927 56.100 0.041 0.000 1.160 173 R CB 0.504 30.826 30.300 0.036 0.000 1.054 173 R HN 0.650 nan 8.270 nan 0.000 0.507 174 I N -0.707 119.942 120.570 0.132 0.000 2.248 174 I HA -0.248 3.923 4.170 0.000 0.000 0.248 174 I C 1.905 178.086 176.117 0.105 0.000 1.107 174 I CA 1.887 63.288 61.300 0.169 0.000 1.373 174 I CB -0.546 37.567 38.000 0.187 0.000 1.055 174 I HN 0.598 nan 8.210 nan 0.000 0.418 175 A N 1.191 124.058 122.820 0.077 0.000 1.969 175 A HA -0.164 4.156 4.320 0.000 0.000 0.218 175 A C 2.228 179.854 177.584 0.069 0.000 1.169 175 A CA 1.739 53.816 52.037 0.066 0.000 0.635 175 A CB -0.630 18.416 19.000 0.078 0.000 0.810 175 A HN 0.638 nan 8.150 nan 0.000 0.445 176 E N -0.355 119.887 120.200 0.069 0.000 2.152 176 E HA -0.077 4.273 4.350 0.000 0.000 0.192 176 E C 1.775 178.439 176.600 0.106 0.000 0.983 176 E CA 0.987 57.427 56.400 0.067 0.000 0.818 176 E CB -0.224 29.495 29.700 0.031 0.000 0.758 176 E HN 0.704 nan 8.360 nan 0.000 0.467 177 I N 1.204 121.855 120.570 0.135 0.000 2.353 177 I HA -0.194 3.976 4.170 0.000 0.000 0.248 177 I C 2.508 178.779 176.117 0.257 0.000 1.119 177 I CA 0.722 62.153 61.300 0.218 0.000 1.417 177 I CB -0.234 37.922 38.000 0.260 0.000 1.078 177 I HN 0.052 nan 8.210 nan 0.000 0.421 178 A N 0.615 123.521 122.820 0.144 0.000 2.019 178 A HA -0.167 4.153 4.320 0.000 0.000 0.219 178 A C 2.353 179.954 177.584 0.028 0.000 1.164 178 A CA 1.397 53.472 52.037 0.063 0.000 0.644 178 A CB -0.479 18.499 19.000 -0.036 0.000 0.805 178 A HN 0.339 nan 8.150 nan 0.000 0.449 179 R N -0.896 119.675 120.500 0.118 0.000 2.246 179 R HA 0.234 4.574 4.340 0.000 0.000 0.199 179 R C -0.163 176.363 176.300 0.377 0.000 0.984 179 R CA -0.173 56.069 56.100 0.237 0.000 1.015 179 R CB -0.133 30.272 30.300 0.176 0.000 0.930 179 R HN 0.476 nan 8.270 nan 0.000 0.475 180 I N 2.583 123.327 120.570 0.289 0.000 2.821 180 I HA -0.137 4.033 4.170 0.000 0.000 0.294 180 I C 0.384 176.657 176.117 0.259 0.000 1.210 180 I CA 0.839 62.280 61.300 0.235 0.000 1.430 180 I CB 0.176 38.296 38.000 0.199 0.000 1.356 180 I HN -0.023 nan 8.210 nan 0.000 0.563 181 R N 4.351 124.928 120.500 0.128 0.000 2.598 181 R HA 0.326 4.666 4.340 0.000 0.000 0.279 181 R C 1.035 177.345 176.300 0.016 0.000 0.984 181 R CA -0.854 55.253 56.100 0.012 0.000 0.999 181 R CB 1.567 31.801 30.300 -0.111 0.000 1.114 181 R HN 0.413 nan 8.270 nan 0.000 0.493 182 V N 2.530 122.438 119.914 -0.011 0.000 2.317 182 V HA -0.346 3.774 4.120 0.000 0.000 0.251 182 V C 2.097 178.185 176.094 -0.010 0.000 1.065 182 V CA 2.305 64.596 62.300 -0.014 0.000 1.049 182 V CB -0.700 31.102 31.823 -0.034 0.000 0.651 182 V HN 0.799 nan 8.190 nan 0.000 0.450 183 K N -0.059 120.329 120.400 -0.020 0.000 2.515 183 K HA -0.147 4.173 4.320 0.000 0.000 0.196 183 K C 1.059 177.665 176.600 0.010 0.000 1.038 183 K CA 1.558 57.835 56.287 -0.015 0.000 0.967 183 K CB -0.275 32.207 32.500 -0.030 0.000 0.780 183 K HN 0.381 nan 8.250 nan 0.000 0.483 184 D N 1.129 121.554 120.400 0.042 0.000 2.347 184 D HA 0.076 4.717 4.640 0.000 0.000 0.213 184 D C 0.398 176.748 176.300 0.085 0.000 0.985 184 D CA 0.494 54.553 54.000 0.097 0.000 0.879 184 D CB 0.106 40.982 40.800 0.126 0.000 0.919 184 D HN 0.319 nan 8.370 nan 0.000 0.526 185 I N 1.004 121.601 120.570 0.046 0.000 2.331 185 I HA 0.141 4.311 4.170 0.000 0.000 0.292 185 I C 0.649 176.779 176.117 0.023 0.000 0.998 185 I CA -0.361 60.963 61.300 0.039 0.000 1.267 185 I CB 1.435 39.451 38.000 0.028 0.000 1.386 185 I HN -0.188 nan 8.210 nan 0.000 0.476 186 S N 6.137 121.853 115.700 0.026 0.000 2.811 186 S HA 0.707 5.177 4.470 0.000 0.000 0.311 186 S C -0.675 173.935 174.600 0.017 0.000 1.152 186 S CA -1.020 57.188 58.200 0.014 0.000 0.864 186 S CB 2.262 65.466 63.200 0.007 0.000 1.226 186 S HN 0.631 nan 8.310 nan 0.000 0.541 187 R N 0.575 121.082 120.500 0.012 0.000 2.599 187 R HA 0.586 4.926 4.340 0.000 0.000 0.295 187 R C -0.149 176.159 176.300 0.013 0.000 0.963 187 R CA -0.322 55.786 56.100 0.014 0.000 0.883 187 R CB 1.821 32.128 30.300 0.011 0.000 1.171 187 R HN 0.989 nan 8.270 nan 0.000 0.450 188 T N -0.959 113.605 114.554 0.016 0.000 2.824 188 T HA 0.145 4.495 4.350 0.000 0.000 0.277 188 T C 0.528 175.235 174.700 0.012 0.000 0.975 188 T CA -0.720 61.389 62.100 0.014 0.000 0.966 188 T CB 0.821 69.699 68.868 0.017 0.000 1.054 188 T HN 0.477 nan 8.240 nan 0.000 0.533 189 D N 0.345 120.752 120.400 0.011 0.000 2.378 189 D HA 0.085 4.726 4.640 0.000 0.000 0.227 189 D C 2.003 178.310 176.300 0.011 0.000 1.012 189 D CA 0.640 54.645 54.000 0.009 0.000 0.905 189 D CB -0.564 40.240 40.800 0.007 0.000 0.895 189 D HN 0.819 nan 8.370 nan 0.000 0.532 190 G N 0.058 108.866 108.800 0.014 0.000 2.623 190 G HA2 0.159 4.119 3.960 0.000 0.000 0.214 190 G HA3 0.159 4.119 3.960 0.000 0.000 0.214 190 G C 1.331 176.241 174.900 0.017 0.000 1.138 190 G CA 0.535 45.645 45.100 0.016 0.000 0.794 190 G HN 0.415 nan 8.290 nan 0.000 0.535 191 G N -0.705 108.105 108.800 0.017 0.000 2.176 191 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 191 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 191 G C 0.481 175.396 174.900 0.024 0.000 0.986 191 G CA -0.037 45.074 45.100 0.019 0.000 0.643 191 G HN 0.610 nan 8.290 nan 0.000 0.522 192 R N -0.055 120.460 120.500 0.025 0.000 2.490 192 R HA 0.621 4.961 4.340 0.000 0.000 0.278 192 R C 0.874 177.193 176.300 0.031 0.000 1.069 192 R CA -0.461 55.657 56.100 0.031 0.000 1.080 192 R CB 0.599 30.917 30.300 0.031 0.000 1.030 192 R HN 0.290 nan 8.270 nan 0.000 0.491 193 M N 2.607 122.229 119.600 0.037 0.000 2.238 193 M HA 0.136 4.616 4.480 0.000 0.000 0.347 193 M C -0.657 175.665 176.300 0.037 0.000 1.173 193 M CA -0.123 55.199 55.300 0.037 0.000 1.147 193 M CB 0.652 33.279 32.600 0.044 0.000 1.547 193 M HN 0.271 nan 8.290 nan 0.000 0.455 194 L N 5.341 126.586 121.223 0.037 0.000 2.372 194 L HA 0.553 4.894 4.340 0.000 0.000 0.274 194 L C -1.305 175.598 176.870 0.055 0.000 0.988 194 L CA -0.081 54.783 54.840 0.041 0.000 0.833 194 L CB 1.216 43.298 42.059 0.039 0.000 1.236 194 L HN 0.574 nan 8.230 nan 0.000 0.410 195 I N 5.037 125.639 120.570 0.054 0.000 2.304 195 I HA 0.248 4.418 4.170 0.000 0.000 0.291 195 I C 0.156 176.321 176.117 0.080 0.000 1.018 195 I CA -0.441 60.899 61.300 0.067 0.000 1.260 195 I CB 0.650 38.682 38.000 0.053 0.000 1.390 195 I HN 0.579 nan 8.210 nan 0.000 0.475 196 H N 7.335 126.415 119.070 0.016 0.000 2.683 196 H HA 0.204 4.760 4.556 0.000 0.000 0.339 196 H C -0.484 174.857 175.328 0.021 0.000 1.081 196 H CA -0.583 55.474 56.048 0.014 0.000 1.432 196 H CB 1.121 30.889 29.762 0.010 0.000 1.462 196 H HN 0.346 nan 8.280 nan 0.000 0.557 197 I N 6.166 126.389 120.570 -0.579 0.000 2.294 197 I HA -0.005 4.165 4.170 0.000 0.000 0.295 197 I C 1.725 177.563 176.117 -0.464 0.000 1.098 197 I CA 0.104 61.175 61.300 -0.381 0.000 1.277 197 I CB 0.000 37.853 38.000 -0.246 0.000 1.434 197 I HN 0.825 nan 8.210 nan 0.000 0.498 198 G N 6.836 115.552 108.800 -0.140 0.000 2.402 198 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 198 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 198 G C 0.951 175.858 174.900 0.011 0.000 1.162 198 G CA 0.058 45.173 45.100 0.025 0.000 0.777 198 G HN 0.529 nan 8.290 nan 0.000 0.539 199 R N 1.140 121.639 120.500 -0.001 0.000 2.409 199 R HA 0.411 4.751 4.340 0.000 0.000 0.313 199 R C -0.339 175.952 176.300 -0.015 0.000 0.953 199 R CA -0.328 55.777 56.100 0.009 0.000 0.849 199 R CB 1.028 31.352 30.300 0.039 0.000 1.171 199 R HN 0.177 nan 8.270 nan 0.000 0.458 200 T N 0.793 115.333 114.554 -0.024 0.000 2.828 200 T HA 0.108 4.458 4.350 0.000 0.000 0.290 200 T C 1.071 175.764 174.700 -0.012 0.000 1.019 200 T CA -0.707 61.374 62.100 -0.031 0.000 1.031 200 T CB 1.448 70.295 68.868 -0.035 0.000 1.001 200 T HN 0.576 nan 8.240 nan 0.000 0.531 201 K N 0.396 120.785 120.400 -0.018 0.000 2.062 201 K HA 0.081 4.401 4.320 0.000 0.000 0.205 201 K C 0.630 177.231 176.600 0.002 0.000 1.051 201 K CA 1.139 57.423 56.287 -0.006 0.000 0.941 201 K CB -0.256 32.231 32.500 -0.021 0.000 0.719 201 K HN 0.745 nan 8.250 nan 0.000 0.440 202 T N -0.502 114.049 114.554 -0.006 0.000 2.887 202 T HA 0.231 4.582 4.350 0.000 0.000 0.292 202 T C 0.614 175.312 174.700 -0.003 0.000 1.087 202 T CA -0.690 61.410 62.100 -0.001 0.000 1.009 202 T CB 1.221 70.089 68.868 -0.000 0.000 1.203 202 T HN 0.013 nan 8.240 nan 0.000 0.518 203 L N 1.120 122.342 121.223 -0.001 0.000 2.012 203 L HA 0.032 4.372 4.340 0.000 0.000 0.210 203 L C 0.446 177.315 176.870 -0.002 0.000 1.073 203 L CA 1.620 56.459 54.840 -0.001 0.000 0.748 203 L CB 0.070 42.129 42.059 -0.000 0.000 0.891 203 L HN 0.336 nan 8.230 nan 0.000 0.431 204 V N 0.640 120.553 119.914 -0.002 0.000 2.320 204 V HA 0.067 4.187 4.120 0.000 0.000 0.265 204 V C 0.447 176.536 176.094 -0.008 0.000 1.048 204 V CA -0.079 62.219 62.300 -0.003 0.000 0.865 204 V CB 0.840 32.664 31.823 0.001 0.000 1.043 204 V HN 0.233 nan 8.190 nan 0.000 0.474 205 S N 3.784 119.475 115.700 -0.014 0.000 2.494 205 S HA 0.069 4.539 4.470 0.000 0.000 0.312 205 S C 1.571 176.154 174.600 -0.029 0.000 1.121 205 S CA -0.320 57.864 58.200 -0.027 0.000 1.068 205 S CB 0.343 63.521 63.200 -0.036 0.000 1.141 205 S HN 0.859 nan 8.310 nan 0.000 0.527 206 T N 4.458 118.995 114.554 -0.030 0.000 2.737 206 T HA -0.142 4.208 4.350 0.000 0.000 0.269 206 T C 1.884 176.556 174.700 -0.046 0.000 1.040 206 T CA 1.551 63.635 62.100 -0.027 0.000 1.142 206 T CB -0.262 68.593 68.868 -0.021 0.000 0.861 206 T HN 0.739 nan 8.240 nan 0.000 0.456 207 A N 0.581 123.355 122.820 -0.076 0.000 2.208 207 A HA 0.541 4.861 4.320 0.000 0.000 0.209 207 A C 1.402 178.944 177.584 -0.069 0.000 1.161 207 A CA 0.762 52.741 52.037 -0.096 0.000 0.782 207 A CB -0.786 18.130 19.000 -0.139 0.000 0.816 207 A HN 0.858 nan 8.150 nan 0.000 0.477 208 G N -1.853 106.916 108.800 -0.051 0.000 2.627 208 G HA2 -0.010 3.950 3.960 0.000 0.000 0.214 208 G HA3 -0.010 3.950 3.960 0.000 0.000 0.214 208 G C 0.508 175.375 174.900 -0.054 0.000 1.331 208 G CA 0.243 45.319 45.100 -0.039 0.000 0.891 208 G HN 1.477 nan 8.290 nan 0.000 0.539 209 V N -2.436 117.450 119.914 -0.045 0.000 3.380 209 V HA 0.677 4.797 4.120 0.000 0.000 0.307 209 V C 0.292 176.318 176.094 -0.114 0.000 1.434 209 V CA 1.528 63.778 62.300 -0.084 0.000 1.075 209 V CB -0.232 31.581 31.823 -0.017 0.000 0.954 209 V HN 1.502 nan 8.190 nan 0.000 0.444 210 E N -0.370 119.797 120.200 -0.056 0.000 2.401 210 E HA 0.571 4.921 4.350 0.000 0.000 0.280 210 E C -1.809 174.778 176.600 -0.022 0.000 1.039 210 E CA -1.158 55.227 56.400 -0.025 0.000 0.814 210 E CB 1.709 31.438 29.700 0.048 0.000 1.275 210 E HN 0.041 nan 8.360 nan 0.000 0.448 211 K N 0.746 121.140 120.400 -0.010 0.000 2.507 211 K HA 0.608 4.929 4.320 0.000 0.000 0.251 211 K C -1.156 175.446 176.600 0.003 0.000 0.943 211 K CA -0.664 55.614 56.287 -0.015 0.000 0.794 211 K CB 2.208 34.689 32.500 -0.031 0.000 1.188 211 K HN 0.669 nan 8.250 nan 0.000 0.428 212 A N 4.087 126.908 122.820 0.002 0.000 2.310 212 A HA 0.650 4.970 4.320 0.000 0.000 0.299 212 A C -0.194 177.398 177.584 0.014 0.000 1.147 212 A CA -0.623 51.422 52.037 0.013 0.000 0.818 212 A CB 0.408 19.416 19.000 0.014 0.000 1.096 212 A HN 0.648 nan 8.150 nan 0.000 0.495 213 L N 2.123 123.363 121.223 0.028 0.000 2.325 213 L HA 0.397 4.737 4.340 0.000 0.000 0.279 213 L C 1.126 178.024 176.870 0.047 0.000 1.054 213 L CA -0.616 54.247 54.840 0.038 0.000 0.804 213 L CB 1.701 43.791 42.059 0.052 0.000 1.200 213 L HN 0.945 nan 8.230 nan 0.000 0.436 214 S N 1.864 117.600 115.700 0.060 0.000 2.598 214 S HA 0.149 4.619 4.470 0.000 0.000 0.256 214 S C 1.105 175.748 174.600 0.072 0.000 1.350 214 S CA -0.479 57.762 58.200 0.070 0.000 0.984 214 S CB 0.613 63.870 63.200 0.096 0.000 0.930 214 S HN 0.562 nan 8.310 nan 0.000 0.577 215 L N 1.092 122.354 121.223 0.065 0.000 2.056 215 L HA 0.063 4.403 4.340 0.000 0.000 0.207 215 L C 2.911 179.823 176.870 0.071 0.000 1.078 215 L CA 1.471 56.346 54.840 0.058 0.000 0.749 215 L CB -1.293 40.794 42.059 0.046 0.000 0.901 215 L HN 0.982 nan 8.230 nan 0.000 0.433 216 G N -0.557 108.293 108.800 0.084 0.000 2.418 216 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 216 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 216 G C 1.558 176.537 174.900 0.131 0.000 1.158 216 G CA 0.931 46.089 45.100 0.095 0.000 0.771 216 G HN 0.197 nan 8.290 nan 0.000 0.545 217 V N 0.910 120.919 119.914 0.159 0.000 2.453 217 V HA -0.131 3.989 4.120 0.000 0.000 0.247 217 V C 3.103 179.276 176.094 0.132 0.000 1.048 217 V CA 2.124 64.531 62.300 0.177 0.000 1.049 217 V CB -0.798 31.122 31.823 0.161 0.000 0.672 217 V HN 0.367 nan 8.190 nan 0.000 0.457 218 T N -0.146 114.468 114.554 0.101 0.000 2.665 218 T HA -0.314 4.037 4.350 0.000 0.000 0.268 218 T C 1.981 176.734 174.700 0.088 0.000 1.035 218 T CA 2.009 64.159 62.100 0.084 0.000 1.151 218 T CB -0.247 68.659 68.868 0.063 0.000 0.862 218 T HN 0.397 nan 8.240 nan 0.000 0.438 219 K N 0.457 120.908 120.400 0.085 0.000 2.063 219 K HA 0.023 4.343 4.320 0.000 0.000 0.208 219 K C 2.225 178.887 176.600 0.103 0.000 1.048 219 K CA 1.019 57.353 56.287 0.080 0.000 0.928 219 K CB -0.363 32.176 32.500 0.065 0.000 0.713 219 K HN 0.276 nan 8.250 nan 0.000 0.442 220 L N 0.177 121.477 121.223 0.128 0.000 2.042 220 L HA -0.226 4.114 4.340 0.000 0.000 0.210 220 L C 2.215 179.205 176.870 0.199 0.000 1.076 220 L CA 1.094 56.031 54.840 0.162 0.000 0.749 220 L CB -0.495 41.680 42.059 0.193 0.000 0.893 220 L HN 0.053 nan 8.230 nan 0.000 0.432 221 V N -0.488 119.536 119.914 0.184 0.000 2.379 221 V HA -0.212 3.908 4.120 0.000 0.000 0.245 221 V C 2.300 178.497 176.094 0.171 0.000 1.044 221 V CA 1.466 63.889 62.300 0.206 0.000 1.036 221 V CB -0.421 31.492 31.823 0.149 0.000 0.664 221 V HN 0.410 nan 8.190 nan 0.000 0.453 222 E N 0.059 120.325 120.200 0.109 0.000 2.070 222 E HA -0.298 4.052 4.350 0.000 0.000 0.197 222 E C 2.431 179.069 176.600 0.062 0.000 1.004 222 E CA 1.710 58.148 56.400 0.062 0.000 0.805 222 E CB -0.223 29.505 29.700 0.046 0.000 0.744 222 E HN 0.418 nan 8.360 nan 0.000 0.451 223 R N 0.377 120.939 120.500 0.103 0.000 2.073 223 R HA -0.170 4.170 4.340 0.000 0.000 0.234 223 R C 2.284 178.667 176.300 0.138 0.000 1.134 223 R CA 1.704 57.867 56.100 0.105 0.000 0.952 223 R CB -0.376 29.997 30.300 0.122 0.000 0.850 223 R HN 0.453 nan 8.270 nan 0.000 0.433 224 W N 1.181 122.505 121.300 0.039 0.000 2.355 224 W HA -0.212 4.448 4.660 0.000 0.000 0.309 224 W C 1.496 178.017 176.519 0.003 0.000 1.206 224 W CA 1.202 58.570 57.345 0.038 0.000 1.284 224 W CB -0.343 29.157 29.460 0.066 0.000 1.145 224 W HN 0.107 nan 8.180 nan 0.000 0.502 225 I N 1.272 121.662 120.570 -0.299 0.000 2.208 225 I HA -0.364 3.806 4.170 0.000 0.000 0.245 225 I C 2.903 178.810 176.117 -0.350 0.000 1.097 225 I CA 1.974 63.019 61.300 -0.425 0.000 1.363 225 I CB -0.798 37.101 38.000 -0.168 0.000 1.051 225 I HN 0.010 nan 8.210 nan 0.000 0.413 226 S N 0.513 116.096 115.700 -0.195 0.000 2.383 226 S HA -0.123 4.347 4.470 0.000 0.000 0.227 226 S C 2.044 176.547 174.600 -0.161 0.000 1.026 226 S CA 1.531 59.648 58.200 -0.139 0.000 0.981 226 S CB -0.360 62.802 63.200 -0.064 0.000 0.818 226 S HN 0.382 nan 8.310 nan 0.000 0.472 227 V N 0.879 120.686 119.914 -0.178 0.000 2.951 227 V HA 0.137 4.257 4.120 0.000 0.000 0.255 227 V C 2.177 178.118 176.094 -0.254 0.000 1.088 227 V CA 1.559 63.772 62.300 -0.145 0.000 1.109 227 V CB -0.667 31.142 31.823 -0.025 0.000 0.724 227 V HN 0.656 nan 8.190 nan 0.000 0.471 228 S N 0.003 115.383 115.700 -0.534 0.000 2.483 228 S HA 0.373 4.843 4.470 0.000 0.000 0.221 228 S C 1.878 176.244 174.600 -0.390 0.000 1.030 228 S CA 0.823 58.629 58.200 -0.656 0.000 0.925 228 S CB 0.119 62.352 63.200 -1.612 0.000 0.795 228 S HN 1.791 nan 8.310 nan 0.000 0.511 229 G N 1.297 109.891 108.800 -0.344 0.000 2.143 229 G HA2 -0.320 3.640 3.960 0.000 0.000 0.248 229 G HA3 -0.320 3.640 3.960 0.000 0.000 0.248 229 G C 0.839 175.623 174.900 -0.194 0.000 0.991 229 G CA 0.652 45.623 45.100 -0.215 0.000 0.689 229 G HN 1.393 nan 8.290 nan 0.000 0.522 230 V N -2.620 117.135 119.914 -0.265 0.000 2.594 230 V HA 0.211 4.331 4.120 0.000 0.000 0.253 230 V C 2.720 178.748 176.094 -0.110 0.000 1.069 230 V CA 2.246 64.454 62.300 -0.155 0.000 1.082 230 V CB -0.868 30.880 31.823 -0.124 0.000 0.680 230 V HN 1.472 nan 8.190 nan 0.000 0.469 231 A N 0.093 122.836 122.820 -0.128 0.000 2.239 231 A HA -0.059 4.262 4.320 0.000 0.000 0.209 231 A C 1.694 179.236 177.584 -0.070 0.000 1.171 231 A CA 1.142 53.126 52.037 -0.089 0.000 0.768 231 A CB -0.696 18.252 19.000 -0.088 0.000 0.790 231 A HN 0.547 nan 8.150 nan 0.000 0.478 232 D N 0.496 120.853 120.400 -0.072 0.000 2.104 232 D HA -0.093 4.547 4.640 0.000 0.000 0.194 232 D C 0.345 176.618 176.300 -0.045 0.000 0.994 232 D CA 1.403 55.370 54.000 -0.055 0.000 0.830 232 D CB 0.007 40.776 40.800 -0.052 0.000 0.959 232 D HN 0.425 nan 8.370 nan 0.000 0.452 233 D N -1.664 118.708 120.400 -0.046 0.000 2.408 233 D HA 0.183 4.823 4.640 0.000 0.000 0.243 233 D C -2.101 174.168 176.300 -0.052 0.000 1.075 233 D CA -2.321 51.653 54.000 -0.044 0.000 0.832 233 D CB 2.139 42.915 40.800 -0.040 0.000 1.162 233 D HN -0.203 nan 8.370 nan 0.000 0.515 234 P HA -0.003 nan 4.420 nan 0.000 0.225 234 P C 0.355 177.612 177.300 -0.072 0.000 1.148 234 P CA 0.856 63.924 63.100 -0.053 0.000 0.779 234 P CB 0.254 31.927 31.700 -0.044 0.000 0.780 235 N N -1.486 117.162 118.700 -0.086 0.000 2.494 235 N HA -0.032 4.708 4.740 0.000 0.000 0.182 235 N C 0.283 175.669 175.510 -0.206 0.000 1.076 235 N CA -0.002 52.966 53.050 -0.137 0.000 0.908 235 N CB -0.463 37.954 38.487 -0.117 0.000 0.967 235 N HN 0.079 nan 8.380 nan 0.000 0.449 236 N N 1.055 119.678 118.700 -0.128 0.000 2.412 236 N HA -0.045 4.695 4.740 0.000 0.000 0.254 236 N C -0.576 174.874 175.510 -0.100 0.000 1.232 236 N CA 0.298 53.294 53.050 -0.090 0.000 0.880 236 N CB 0.202 38.677 38.487 -0.019 0.000 1.076 236 N HN 0.165 nan 8.380 nan 0.000 0.458 237 Y N 1.289 121.622 120.300 0.055 0.000 2.597 237 Y HA -0.097 4.453 4.550 0.000 0.000 0.336 237 Y C 1.636 177.581 175.900 0.076 0.000 1.216 237 Y CA -0.378 57.767 58.100 0.076 0.000 1.463 237 Y CB 0.506 39.028 38.460 0.103 0.000 1.303 237 Y HN 0.458 nan 8.280 nan 0.000 0.576 238 L N 2.792 124.137 121.223 0.204 0.000 2.012 238 L HA -0.086 4.254 4.340 0.000 0.000 0.210 238 L C -0.045 176.855 176.870 0.051 0.000 1.073 238 L CA 1.627 56.482 54.840 0.025 0.000 0.748 238 L CB -0.427 41.536 42.059 -0.160 0.000 0.891 238 L HN 0.419 nan 8.230 nan 0.000 0.431 239 F N -0.547 119.589 119.950 0.309 0.000 2.422 239 F HA 0.464 4.991 4.527 0.000 0.000 0.333 239 F C 0.584 176.507 175.800 0.204 0.000 1.095 239 F CA -0.510 57.604 58.000 0.190 0.000 1.038 239 F CB 0.916 39.886 39.000 -0.049 0.000 1.156 239 F HN 0.162 nan 8.300 nan 0.000 0.483 240 C N 0.960 120.515 119.300 0.425 0.000 3.323 240 C HA 0.763 5.223 4.460 0.000 0.000 0.324 240 C C -0.450 174.664 174.990 0.206 0.000 1.428 240 C CA -1.621 57.570 59.018 0.288 0.000 1.368 240 C CB 1.725 29.649 27.740 0.307 0.000 1.731 240 C HN 1.004 nan 8.230 nan 0.000 0.455 241 R N 0.888 121.469 120.500 0.135 0.000 2.679 241 R HA 0.674 5.014 4.340 0.000 0.000 0.269 241 R C -1.226 175.158 176.300 0.139 0.000 1.076 241 R CA -0.273 55.881 56.100 0.090 0.000 1.160 241 R CB 0.192 30.522 30.300 0.051 0.000 1.054 241 R HN 0.625 nan 8.270 nan 0.000 0.507 242 V N 2.562 122.539 119.914 0.105 0.000 2.447 242 V HA 0.326 4.446 4.120 0.000 0.000 0.292 242 V C 0.236 176.374 176.094 0.074 0.000 1.021 242 V CA -0.898 61.475 62.300 0.123 0.000 0.850 242 V CB 1.334 33.253 31.823 0.159 0.000 1.005 242 V HN 0.735 nan 8.190 nan 0.000 0.426 243 R N 2.615 123.154 120.500 0.066 0.000 2.738 243 R HA 0.219 4.559 4.340 0.000 0.000 0.275 243 R C 1.528 177.854 176.300 0.043 0.000 1.121 243 R CA -0.406 55.722 56.100 0.046 0.000 1.207 243 R CB 0.789 31.113 30.300 0.041 0.000 1.141 243 R HN 0.804 nan 8.270 nan 0.000 0.571 244 K N 0.476 120.896 120.400 0.033 0.000 2.280 244 K HA -0.120 4.200 4.320 0.000 0.000 0.202 244 K C 0.705 177.324 176.600 0.032 0.000 1.047 244 K CA 1.728 58.033 56.287 0.030 0.000 0.942 244 K CB -0.173 32.342 32.500 0.024 0.000 0.739 244 K HN 0.490 nan 8.250 nan 0.000 0.457 245 N N 0.783 119.502 118.700 0.033 0.000 2.421 245 N HA 0.049 4.789 4.740 0.000 0.000 0.201 245 N C 0.871 176.404 175.510 0.038 0.000 1.198 245 N CA 0.564 53.633 53.050 0.031 0.000 0.838 245 N CB 0.182 38.684 38.487 0.027 0.000 1.011 245 N HN 0.440 nan 8.380 nan 0.000 0.463 246 G N -0.912 107.917 108.800 0.049 0.000 2.168 246 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 246 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 246 G C -0.373 174.569 174.900 0.071 0.000 0.997 246 G CA 0.466 45.605 45.100 0.064 0.000 0.708 246 G HN 0.333 nan 8.290 nan 0.000 0.520 247 V N 0.823 120.774 119.914 0.062 0.000 2.406 247 V HA 0.706 4.826 4.120 0.000 0.000 0.272 247 V C 0.912 177.055 176.094 0.082 0.000 1.043 247 V CA -0.356 61.978 62.300 0.057 0.000 0.915 247 V CB 1.245 33.092 31.823 0.039 0.000 0.988 247 V HN 0.968 nan 8.190 nan 0.000 0.466 248 A N 4.164 127.036 122.820 0.087 0.000 2.371 248 A HA 0.738 5.058 4.320 0.000 0.000 0.257 248 A C 0.511 178.145 177.584 0.084 0.000 1.089 248 A CA 0.040 52.155 52.037 0.129 0.000 0.794 248 A CB 0.645 19.711 19.000 0.111 0.000 1.029 248 A HN 1.368 nan 8.150 nan 0.000 0.488 249 A N 4.041 126.928 122.820 0.111 0.000 2.786 249 A HA 0.632 4.952 4.320 0.000 0.000 0.346 249 A C -2.594 175.049 177.584 0.098 0.000 1.265 249 A CA -1.472 50.614 52.037 0.082 0.000 0.858 249 A CB -0.344 18.701 19.000 0.075 0.000 1.118 249 A HN 0.597 nan 8.150 nan 0.000 0.482 250 P HA 0.225 nan 4.420 nan 0.000 0.267 250 P C 0.020 177.374 177.300 0.091 0.000 1.200 250 P CA 0.442 63.592 63.100 0.083 0.000 0.772 250 P CB 0.908 32.620 31.700 0.020 0.000 0.855 251 S N 0.711 116.490 115.700 0.132 0.000 2.537 251 S HA 0.626 5.097 4.470 0.000 0.000 0.270 251 S C 0.054 174.745 174.600 0.153 0.000 1.142 251 S CA -0.144 58.138 58.200 0.137 0.000 0.870 251 S CB 1.126 64.423 63.200 0.161 0.000 1.112 251 S HN 0.322 nan 8.310 nan 0.000 0.466 252 A N 1.945 124.809 122.820 0.073 0.000 2.343 252 A HA 0.277 4.597 4.320 0.000 0.000 0.223 252 A C 1.481 179.082 177.584 0.028 0.000 1.214 252 A CA 0.989 52.998 52.037 -0.047 0.000 0.900 252 A CB -0.297 18.660 19.000 -0.071 0.000 0.942 252 A HN 1.089 nan 8.150 nan 0.000 0.507 253 T N -4.654 110.001 114.554 0.168 0.000 2.975 253 T HA 0.317 4.667 4.350 0.000 0.000 0.257 253 T C 0.479 175.333 174.700 0.255 0.000 1.003 253 T CA 0.577 62.794 62.100 0.195 0.000 0.932 253 T CB 0.068 68.996 68.868 0.100 0.000 1.087 253 T HN 0.165 nan 8.240 nan 0.000 0.512 254 S N 0.908 116.767 115.700 0.265 0.000 2.519 254 S HA 0.534 5.004 4.470 0.000 0.000 0.309 254 S C -0.939 173.674 174.600 0.021 0.000 1.100 254 S CA -0.653 57.623 58.200 0.127 0.000 1.059 254 S CB 1.492 64.742 63.200 0.084 0.000 1.008 254 S HN 0.465 nan 8.310 nan 0.000 0.478 255 Q N 2.195 121.851 119.800 -0.241 0.000 2.227 255 Q HA 0.429 4.769 4.340 0.000 0.000 0.245 255 Q C -0.729 175.167 176.000 -0.173 0.000 0.926 255 Q CA -0.879 54.646 55.803 -0.464 0.000 0.895 255 Q CB 1.070 29.460 28.738 -0.580 0.000 1.230 255 Q HN 0.579 nan 8.270 nan 0.000 0.450 256 L N 1.902 123.053 121.223 -0.121 0.000 2.499 256 L HA 0.041 4.382 4.340 0.000 0.000 0.273 256 L C -0.066 176.737 176.870 -0.112 0.000 1.195 256 L CA 0.699 55.487 54.840 -0.087 0.000 0.882 256 L CB 0.644 42.654 42.059 -0.082 0.000 1.133 256 L HN 0.743 nan 8.230 nan 0.000 0.483 257 S N 1.619 117.266 115.700 -0.087 0.000 2.584 257 S HA 0.112 4.582 4.470 0.000 0.000 0.270 257 S C 1.383 175.936 174.600 -0.078 0.000 1.346 257 S CA 0.025 58.185 58.200 -0.066 0.000 1.018 257 S CB 0.598 63.774 63.200 -0.040 0.000 0.899 257 S HN 0.810 nan 8.310 nan 0.000 0.542 258 T N -0.305 114.225 114.554 -0.041 0.000 2.881 258 T HA -0.138 4.212 4.350 0.000 0.000 0.270 258 T C 1.736 176.419 174.700 -0.029 0.000 1.068 258 T CA 1.046 63.130 62.100 -0.027 0.000 1.131 258 T CB -0.393 68.484 68.868 0.015 0.000 0.871 258 T HN 0.626 nan 8.240 nan 0.000 0.479 259 R N 2.126 122.612 120.500 -0.024 0.000 2.081 259 R HA 0.180 4.520 4.340 0.000 0.000 0.235 259 R C 2.571 178.844 176.300 -0.045 0.000 1.131 259 R CA 1.615 57.704 56.100 -0.019 0.000 0.960 259 R CB -1.186 29.108 30.300 -0.011 0.000 0.856 259 R HN 0.492 nan 8.270 nan 0.000 0.436 260 A N 0.364 123.132 122.820 -0.086 0.000 1.930 260 A HA -0.064 4.256 4.320 0.000 0.000 0.217 260 A C 2.203 179.647 177.584 -0.233 0.000 1.175 260 A CA 1.386 53.342 52.037 -0.135 0.000 0.627 260 A CB -0.554 18.358 19.000 -0.146 0.000 0.815 260 A HN 0.343 nan 8.150 nan 0.000 0.443 261 L N -0.792 120.249 121.223 -0.303 0.000 2.046 261 L HA -0.212 4.129 4.340 0.000 0.000 0.208 261 L C 2.548 179.349 176.870 -0.115 0.000 1.077 261 L CA 1.716 56.249 54.840 -0.513 0.000 0.747 261 L CB -0.802 40.960 42.059 -0.496 0.000 0.896 261 L HN 0.468 nan 8.230 nan 0.000 0.432 262 E N 0.396 120.628 120.200 0.053 0.000 2.085 262 E HA -0.185 4.166 4.350 0.000 0.000 0.194 262 E C 2.243 178.940 176.600 0.161 0.000 0.994 262 E CA 1.119 57.633 56.400 0.190 0.000 0.801 262 E CB -0.363 29.402 29.700 0.108 0.000 0.743 262 E HN 0.555 nan 8.360 nan 0.000 0.453 263 G N 1.221 110.047 108.800 0.043 0.000 2.450 263 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 263 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 263 G C 1.565 176.483 174.900 0.030 0.000 1.130 263 G CA 0.731 45.850 45.100 0.031 0.000 0.760 263 G HN 0.139 nan 8.290 nan 0.000 0.557 264 I N -0.569 119.963 120.570 -0.064 0.000 2.179 264 I HA -0.117 4.053 4.170 0.000 0.000 0.242 264 I C 2.480 178.630 176.117 0.055 0.000 1.088 264 I CA 0.970 62.209 61.300 -0.100 0.000 1.357 264 I CB -0.335 37.452 38.000 -0.355 0.000 1.051 264 I HN 0.108 nan 8.210 nan 0.000 0.409 265 F N 0.984 121.011 119.950 0.128 0.000 2.102 265 F HA -0.241 4.286 4.527 0.000 0.000 0.298 265 F C 2.716 178.715 175.800 0.332 0.000 1.105 265 F CA 1.685 59.817 58.000 0.220 0.000 1.239 265 F CB -0.268 38.846 39.000 0.189 0.000 0.991 265 F HN 0.077 nan 8.300 nan 0.000 0.474 266 E N 0.294 120.740 120.200 0.410 0.000 2.031 266 E HA -0.251 4.099 4.350 0.000 0.000 0.193 266 E C 2.337 179.094 176.600 0.263 0.000 0.994 266 E CA 1.084 57.654 56.400 0.283 0.000 0.800 266 E CB -0.211 29.588 29.700 0.165 0.000 0.752 266 E HN 0.347 nan 8.360 nan 0.000 0.447 267 A N 0.241 123.180 122.820 0.197 0.000 1.933 267 A HA -0.167 4.153 4.320 0.000 0.000 0.218 267 A C 2.354 180.062 177.584 0.207 0.000 1.175 267 A CA 2.022 54.153 52.037 0.156 0.000 0.628 267 A CB -0.869 18.184 19.000 0.088 0.000 0.814 267 A HN 0.317 nan 8.150 nan 0.000 0.444 268 T N -1.227 113.498 114.554 0.285 0.000 2.708 268 T HA -0.172 4.178 4.350 0.000 0.000 0.266 268 T C 1.916 176.901 174.700 0.475 0.000 1.037 268 T CA 1.400 63.722 62.100 0.370 0.000 1.146 268 T CB -0.510 68.614 68.868 0.425 0.000 0.865 268 T HN 0.663 nan 8.240 nan 0.000 0.435 269 H N 1.384 120.727 119.070 0.455 0.000 2.352 269 H HA -0.028 4.528 4.556 0.000 0.000 0.299 269 H C 2.619 178.025 175.328 0.129 0.000 1.097 269 H CA 1.795 57.905 56.048 0.103 0.000 1.311 269 H CB -0.083 29.559 29.762 -0.200 0.000 1.377 269 H HN 0.233 nan 8.280 nan 0.000 0.504 270 R N 0.451 121.086 120.500 0.225 0.000 2.081 270 R HA -0.100 4.240 4.340 0.000 0.000 0.235 270 R C 2.667 178.996 176.300 0.048 0.000 1.131 270 R CA 1.036 57.218 56.100 0.138 0.000 0.960 270 R CB -0.300 30.078 30.300 0.132 0.000 0.856 270 R HN 0.296 nan 8.270 nan 0.000 0.436 271 L N 1.054 122.311 121.223 0.057 0.000 2.043 271 L HA -0.215 4.125 4.340 0.000 0.000 0.212 271 L C 1.908 178.735 176.870 -0.072 0.000 1.075 271 L CA 1.960 56.808 54.840 0.013 0.000 0.752 271 L CB -0.452 41.635 42.059 0.048 0.000 0.891 271 L HN 0.353 nan 8.230 nan 0.000 0.432 272 I N -1.941 118.535 120.570 -0.157 0.000 2.400 272 I HA -0.262 3.908 4.170 0.000 0.000 0.248 272 I C 1.567 177.324 176.117 -0.599 0.000 1.109 272 I CA 0.977 62.025 61.300 -0.421 0.000 1.425 272 I CB -0.156 37.485 38.000 -0.599 0.000 1.094 272 I HN 0.163 nan 8.210 nan 0.000 0.425 273 Y N 0.579 120.723 120.300 -0.259 0.000 2.481 273 Y HA 0.437 4.987 4.550 0.000 0.000 0.247 273 Y C 1.321 177.148 175.900 -0.121 0.000 1.151 273 Y CA 0.135 58.088 58.100 -0.245 0.000 1.238 273 Y CB 0.328 38.504 38.460 -0.472 0.000 1.179 273 Y HN 0.172 nan 8.280 nan 0.000 0.524 274 G N 1.299 110.109 108.800 0.018 0.000 2.796 274 G HA2 -0.083 3.877 3.960 0.000 0.000 0.226 274 G HA3 -0.083 3.877 3.960 0.000 0.000 0.226 274 G C 0.030 174.978 174.900 0.081 0.000 1.381 274 G CA -0.805 44.320 45.100 0.041 0.000 0.867 274 G HN 0.638 nan 8.290 nan 0.000 0.552 275 A N 0.137 122.994 122.820 0.061 0.000 2.561 275 A HA 0.487 4.808 4.320 0.000 0.000 0.234 275 A C 1.122 178.746 177.584 0.066 0.000 1.055 275 A CA 1.547 53.621 52.037 0.061 0.000 0.756 275 A CB -0.064 18.960 19.000 0.039 0.000 0.986 275 A HN 1.485 nan 8.150 nan 0.000 0.505 276 K N 2.175 122.611 120.400 0.059 0.000 2.118 276 K HA 0.245 4.565 4.320 0.000 0.000 0.240 276 K C -0.395 176.216 176.600 0.018 0.000 1.035 276 K CA -0.781 55.529 56.287 0.038 0.000 0.899 276 K CB 0.401 32.906 32.500 0.008 0.000 1.085 276 K HN 0.592 nan 8.250 nan 0.000 0.498 277 D N 0.891 121.294 120.400 0.005 0.000 2.443 277 D HA -0.090 4.551 4.640 0.000 0.000 0.234 277 D C 0.472 176.769 176.300 -0.005 0.000 1.172 277 D CA 0.401 54.400 54.000 -0.002 0.000 0.878 277 D CB 0.741 41.535 40.800 -0.011 0.000 1.204 277 D HN 0.677 nan 8.370 nan 0.000 0.453 278 D N -0.950 119.448 120.400 -0.004 0.000 2.149 278 D HA -0.145 4.495 4.640 0.000 0.000 0.201 278 D C 0.670 176.963 176.300 -0.011 0.000 0.972 278 D CA 0.455 54.452 54.000 -0.006 0.000 0.835 278 D CB -0.274 40.525 40.800 -0.003 0.000 0.966 278 D HN 0.191 nan 8.370 nan 0.000 0.476 279 S N 0.353 116.045 115.700 -0.013 0.000 2.711 279 S HA 0.166 4.637 4.470 0.000 0.000 0.335 279 S C 1.307 175.892 174.600 -0.025 0.000 1.175 279 S CA -0.413 57.777 58.200 -0.017 0.000 1.372 279 S CB -0.179 63.012 63.200 -0.016 0.000 1.337 279 S HN 0.386 nan 8.310 nan 0.000 0.572 280 G N 3.285 112.069 108.800 -0.027 0.000 3.318 280 G HA2 -0.011 3.949 3.960 0.000 0.000 0.212 280 G HA3 -0.011 3.949 3.960 0.000 0.000 0.212 280 G C 0.418 175.287 174.900 -0.052 0.000 1.227 280 G CA -0.299 44.779 45.100 -0.037 0.000 1.438 280 G HN 0.795 nan 8.290 nan 0.000 0.525 281 Q N -0.440 119.330 119.800 -0.050 0.000 2.492 281 Q HA 0.245 4.585 4.340 0.000 0.000 0.238 281 Q C 0.562 176.502 176.000 -0.100 0.000 1.045 281 Q CA 0.048 55.815 55.803 -0.061 0.000 0.934 281 Q CB 0.881 29.597 28.738 -0.037 0.000 1.276 281 Q HN 0.276 nan 8.270 nan 0.000 0.521 282 R N 0.503 120.915 120.500 -0.147 0.000 2.457 282 R HA 0.161 4.501 4.340 0.000 0.000 0.284 282 R C -0.661 175.534 176.300 -0.175 0.000 1.024 282 R CA -0.180 55.729 56.100 -0.318 0.000 1.025 282 R CB 0.589 30.532 30.300 -0.595 0.000 1.063 282 R HN 0.749 nan 8.270 nan 0.000 0.493 283 Y N 0.143 120.405 120.300 -0.064 0.000 4.234 283 Y HA -0.257 4.293 4.550 0.000 0.000 0.239 283 Y C 0.918 176.732 175.900 -0.144 0.000 1.197 283 Y CA -0.341 57.708 58.100 -0.084 0.000 2.027 283 Y CB -1.716 36.715 38.460 -0.049 0.000 1.619 283 Y HN 0.615 nan 8.280 nan 0.000 0.704 284 L N -0.622 120.568 121.223 -0.055 0.000 2.313 284 L HA 0.198 4.539 4.340 0.000 0.000 0.214 284 L C 1.464 178.090 176.870 -0.407 0.000 1.119 284 L CA 0.879 55.626 54.840 -0.154 0.000 0.809 284 L CB 0.022 42.018 42.059 -0.106 0.000 0.933 284 L HN 0.389 nan 8.230 nan 0.000 0.449 285 A N -1.849 120.711 122.820 -0.435 0.000 2.435 285 A HA 0.495 4.815 4.320 0.000 0.000 0.296 285 A C -1.170 176.195 177.584 -0.366 0.000 1.147 285 A CA -0.626 50.910 52.037 -0.835 0.000 0.775 285 A CB 0.621 19.402 19.000 -0.364 0.000 1.340 285 A HN 0.001 nan 8.150 nan 0.000 0.427 286 W N 1.114 122.327 121.300 -0.146 0.000 2.123 286 W HA 0.416 5.076 4.660 0.000 0.000 0.351 286 W C 0.804 177.298 176.519 -0.042 0.000 1.292 286 W CA 0.567 57.905 57.345 -0.012 0.000 1.263 286 W CB 0.491 30.082 29.460 0.218 0.000 1.165 286 W HN 0.952 nan 8.180 nan 0.000 0.590 287 S N -0.610 115.087 115.700 -0.006 0.000 2.840 287 S HA 0.597 5.067 4.470 0.000 0.000 0.307 287 S C 0.793 175.095 174.600 -0.497 0.000 1.180 287 S CA -0.254 57.907 58.200 -0.064 0.000 0.846 287 S CB 1.173 64.450 63.200 0.130 0.000 1.233 287 S HN 0.517 nan 8.310 nan 0.000 0.548 288 G N -0.150 108.572 108.800 -0.131 0.000 2.462 288 G HA2 -0.195 3.766 3.960 0.000 0.000 0.220 288 G HA3 -0.195 3.766 3.960 0.000 0.000 0.220 288 G C 1.055 175.879 174.900 -0.126 0.000 1.121 288 G CA 1.222 46.287 45.100 -0.059 0.000 0.758 288 G HN 0.850 nan 8.290 nan 0.000 0.559 289 H N -0.115 118.816 119.070 -0.232 0.000 2.553 289 H HA 0.288 4.844 4.556 0.000 0.000 0.265 289 H C 2.561 177.711 175.328 -0.297 0.000 0.964 289 H CA 0.640 56.574 56.048 -0.190 0.000 1.156 289 H CB 0.274 29.977 29.762 -0.099 0.000 1.411 289 H HN 0.230 nan 8.280 nan 0.000 0.558 290 S N -0.300 115.116 115.700 -0.473 0.000 2.370 290 S HA -0.188 4.282 4.470 0.000 0.000 0.226 290 S C 2.328 176.776 174.600 -0.254 0.000 1.033 290 S CA 1.076 59.044 58.200 -0.388 0.000 1.011 290 S CB -0.322 62.627 63.200 -0.417 0.000 0.852 290 S HN 0.634 nan 8.310 nan 0.000 0.457 291 A N 1.424 124.089 122.820 -0.259 0.000 1.968 291 A HA -0.002 4.318 4.320 0.000 0.000 0.217 291 A C 2.111 179.651 177.584 -0.073 0.000 1.169 291 A CA 0.893 52.962 52.037 0.052 0.000 0.638 291 A CB -0.338 18.733 19.000 0.118 0.000 0.812 291 A HN 0.387 nan 8.150 nan 0.000 0.446 292 R N -0.606 119.763 120.500 -0.218 0.000 2.073 292 R HA -0.091 4.249 4.340 0.000 0.000 0.234 292 R C 2.008 178.187 176.300 -0.202 0.000 1.134 292 R CA 1.573 57.557 56.100 -0.193 0.000 0.952 292 R CB -0.535 29.592 30.300 -0.288 0.000 0.850 292 R HN 0.375 nan 8.270 nan 0.000 0.433 293 V N 0.119 119.728 119.914 -0.509 0.000 2.358 293 V HA -0.153 3.967 4.120 0.000 0.000 0.246 293 V C 2.360 178.300 176.094 -0.256 0.000 1.047 293 V CA 2.095 64.008 62.300 -0.645 0.000 1.035 293 V CB -0.906 30.461 31.823 -0.761 0.000 0.658 293 V HN 0.562 nan 8.190 nan 0.000 0.452 294 G N -0.272 108.462 108.800 -0.111 0.000 2.421 294 G HA2 -0.211 3.750 3.960 0.000 0.000 0.216 294 G HA3 -0.211 3.750 3.960 0.000 0.000 0.216 294 G C 1.771 176.725 174.900 0.091 0.000 1.171 294 G CA 1.058 46.186 45.100 0.048 0.000 0.775 294 G HN 0.601 nan 8.290 nan 0.000 0.543 295 A N 1.089 123.903 122.820 -0.010 0.000 1.933 295 A HA 0.299 4.619 4.320 0.000 0.000 0.218 295 A C 2.810 180.358 177.584 -0.059 0.000 1.175 295 A CA 2.166 54.078 52.037 -0.210 0.000 0.628 295 A CB -0.749 17.946 19.000 -0.509 0.000 0.814 295 A HN 0.781 nan 8.150 nan 0.000 0.444 296 A N 0.092 122.917 122.820 0.008 0.000 1.883 296 A HA -0.196 4.124 4.320 0.000 0.000 0.217 296 A C 2.240 179.833 177.584 0.015 0.000 1.186 296 A CA 1.651 53.715 52.037 0.045 0.000 0.624 296 A CB -0.494 18.517 19.000 0.018 0.000 0.822 296 A HN 0.563 nan 8.150 nan 0.000 0.444 297 R N -0.316 120.187 120.500 0.005 0.000 2.081 297 R HA -0.120 4.220 4.340 0.000 0.000 0.235 297 R C 1.619 177.938 176.300 0.031 0.000 1.131 297 R CA 1.485 57.595 56.100 0.017 0.000 0.960 297 R CB -0.429 29.878 30.300 0.013 0.000 0.856 297 R HN 0.489 nan 8.270 nan 0.000 0.436 298 D N 0.371 120.803 120.400 0.054 0.000 2.178 298 D HA -0.133 4.507 4.640 0.000 0.000 0.202 298 D C 1.913 178.241 176.300 0.046 0.000 0.974 298 D CA 1.222 55.265 54.000 0.071 0.000 0.841 298 D CB -0.043 40.846 40.800 0.148 0.000 0.953 298 D HN 0.250 nan 8.370 nan 0.000 0.478 299 M N 0.480 120.097 119.600 0.029 0.000 2.132 299 M HA -0.096 4.384 4.480 0.000 0.000 0.263 299 M C 2.354 178.666 176.300 0.021 0.000 1.065 299 M CA 1.185 56.499 55.300 0.022 0.000 1.122 299 M CB -0.148 32.464 32.600 0.020 0.000 1.365 299 M HN -0.042 nan 8.290 nan 0.000 0.411 300 A N 0.441 123.271 122.820 0.017 0.000 1.933 300 A HA -0.162 4.158 4.320 0.000 0.000 0.218 300 A C 2.135 179.726 177.584 0.012 0.000 1.175 300 A CA 1.529 53.572 52.037 0.010 0.000 0.628 300 A CB -0.623 18.378 19.000 0.002 0.000 0.814 300 A HN 0.422 nan 8.150 nan 0.000 0.444 301 R N -0.657 119.853 120.500 0.018 0.000 2.096 301 R HA -0.075 4.265 4.340 0.000 0.000 0.235 301 R C 2.235 178.547 176.300 0.019 0.000 1.127 301 R CA 1.167 57.278 56.100 0.018 0.000 0.968 301 R CB -0.397 29.917 30.300 0.024 0.000 0.861 301 R HN 0.495 nan 8.270 nan 0.000 0.440 302 A N -0.003 122.831 122.820 0.023 0.000 2.209 302 A HA 0.122 4.442 4.320 0.000 0.000 0.212 302 A C 1.389 178.983 177.584 0.016 0.000 1.158 302 A CA 0.945 52.995 52.037 0.022 0.000 0.742 302 A CB -0.225 18.791 19.000 0.027 0.000 0.790 302 A HN 0.491 nan 8.150 nan 0.000 0.472 303 G N -1.415 107.393 108.800 0.014 0.000 2.137 303 G HA2 -0.187 3.773 3.960 0.000 0.000 0.237 303 G HA3 -0.187 3.773 3.960 0.000 0.000 0.237 303 G C 0.130 175.037 174.900 0.011 0.000 1.002 303 G CA 0.075 45.181 45.100 0.011 0.000 0.702 303 G HN 0.783 nan 8.290 nan 0.000 0.515 304 V N 1.928 121.850 119.914 0.014 0.000 2.585 304 V HA 0.427 4.547 4.120 0.000 0.000 0.296 304 V C 1.467 177.570 176.094 0.014 0.000 1.035 304 V CA 0.271 62.580 62.300 0.016 0.000 1.084 304 V CB 1.148 32.983 31.823 0.019 0.000 0.953 304 V HN 1.003 nan 8.190 nan 0.000 0.483 305 S N 5.742 121.451 115.700 0.014 0.000 2.573 305 S HA 0.205 4.675 4.470 0.000 0.000 0.277 305 S C 1.295 175.905 174.600 0.016 0.000 1.346 305 S CA -0.682 57.525 58.200 0.012 0.000 1.034 305 S CB 0.560 63.766 63.200 0.011 0.000 0.879 305 S HN 0.470 nan 8.310 nan 0.000 0.528 306 I N 1.618 122.192 120.570 0.008 0.000 2.185 306 I HA -0.130 4.040 4.170 0.000 0.000 0.246 306 I C -0.651 175.484 176.117 0.029 0.000 1.088 306 I CA 1.512 62.816 61.300 0.007 0.000 1.347 306 I CB -2.882 35.111 38.000 -0.011 0.000 1.041 306 I HN 0.517 nan 8.210 nan 0.000 0.415 307 P HA -0.114 nan 4.420 nan 0.000 0.216 307 P C 1.486 178.818 177.300 0.053 0.000 1.153 307 P CA 1.308 64.432 63.100 0.040 0.000 0.844 307 P CB -0.064 31.652 31.700 0.026 0.000 0.787 308 E N -0.298 119.927 120.200 0.042 0.000 2.110 308 E HA -0.130 4.220 4.350 0.000 0.000 0.193 308 E C 2.056 178.697 176.600 0.068 0.000 0.988 308 E CA 0.871 57.297 56.400 0.043 0.000 0.804 308 E CB -0.693 29.024 29.700 0.029 0.000 0.745 308 E HN 0.248 nan 8.360 nan 0.000 0.458 309 I N 0.856 121.475 120.570 0.082 0.000 2.163 309 I HA -0.316 3.854 4.170 0.000 0.000 0.243 309 I C 2.542 178.819 176.117 0.267 0.000 1.085 309 I CA 1.317 62.701 61.300 0.139 0.000 1.347 309 I CB -0.264 37.794 38.000 0.097 0.000 1.044 309 I HN 0.159 nan 8.210 nan 0.000 0.408 310 M N 0.124 119.864 119.600 0.235 0.000 2.117 310 M HA -0.235 4.245 4.480 0.000 0.000 0.262 310 M C 2.342 178.779 176.300 0.228 0.000 1.065 310 M CA 1.908 57.416 55.300 0.347 0.000 1.114 310 M CB -0.401 32.327 32.600 0.213 0.000 1.361 310 M HN 0.256 nan 8.290 nan 0.000 0.408 311 Q N 0.816 120.683 119.800 0.113 0.000 2.230 311 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 311 Q C 1.767 177.763 176.000 -0.006 0.000 0.963 311 Q CA 1.830 57.656 55.803 0.039 0.000 0.866 311 Q CB -0.674 28.077 28.738 0.022 0.000 0.931 311 Q HN 0.382 nan 8.270 nan 0.000 0.452 312 A N 0.659 123.493 122.820 0.024 0.000 1.940 312 A HA 0.026 4.346 4.320 0.000 0.000 0.219 312 A C 2.176 179.679 177.584 -0.134 0.000 1.176 312 A CA 1.442 53.462 52.037 -0.027 0.000 0.631 312 A CB -1.080 17.925 19.000 0.010 0.000 0.814 312 A HN 0.573 nan 8.150 nan 0.000 0.446 313 G N -2.315 106.357 108.800 -0.213 0.000 3.233 313 G HA2 0.397 4.357 3.960 0.000 0.000 0.234 313 G HA3 0.397 4.357 3.960 0.000 0.000 0.234 313 G C 1.021 175.369 174.900 -0.920 0.000 1.137 313 G CA 0.482 45.083 45.100 -0.833 0.000 0.763 313 G HN 1.563 nan 8.290 nan 0.000 0.549 314 G N -0.366 108.180 108.800 -0.423 0.000 2.249 314 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 314 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 314 G C 0.289 175.031 174.900 -0.263 0.000 1.036 314 G CA -0.028 44.897 45.100 -0.293 0.000 0.824 314 G HN 0.291 nan 8.290 nan 0.000 0.504 315 W N -1.233 120.080 121.300 0.023 0.000 2.381 315 W HA 0.642 5.302 4.660 0.000 0.000 0.329 315 W C 0.958 177.480 176.519 0.004 0.000 1.157 315 W CA 0.029 57.387 57.345 0.021 0.000 1.240 315 W CB 1.487 30.962 29.460 0.025 0.000 1.199 315 W HN 0.049 nan 8.180 nan 0.000 0.579 316 T N 1.195 115.894 114.554 0.242 0.000 2.959 316 T HA 0.007 4.357 4.350 0.000 0.000 0.254 316 T C -0.074 174.682 174.700 0.092 0.000 1.003 316 T CA 0.094 62.269 62.100 0.125 0.000 0.950 316 T CB -0.011 68.906 68.868 0.081 0.000 1.090 316 T HN 0.310 nan 8.240 nan 0.000 0.503 317 N N 1.018 119.777 118.700 0.098 0.000 2.446 317 N HA 0.303 5.043 4.740 0.000 0.000 0.265 317 N C 1.307 176.799 175.510 -0.030 0.000 0.975 317 N CA -0.292 52.774 53.050 0.026 0.000 0.928 317 N CB 1.725 40.219 38.487 0.012 0.000 1.160 317 N HN -0.015 nan 8.380 nan 0.000 0.495 318 V N 1.923 121.811 119.914 -0.043 0.000 2.594 318 V HA -0.182 3.938 4.120 0.000 0.000 0.253 318 V C 1.823 177.826 176.094 -0.152 0.000 1.069 318 V CA 1.864 64.116 62.300 -0.080 0.000 1.082 318 V CB -0.720 31.072 31.823 -0.053 0.000 0.680 318 V HN 0.876 nan 8.190 nan 0.000 0.469 319 N N 1.016 119.628 118.700 -0.146 0.000 2.409 319 N HA -0.072 4.668 4.740 0.000 0.000 0.179 319 N C 1.732 177.068 175.510 -0.290 0.000 1.032 319 N CA 1.504 54.446 53.050 -0.179 0.000 0.898 319 N CB -0.216 38.200 38.487 -0.120 0.000 0.971 319 N HN 0.605 nan 8.380 nan 0.000 0.441 320 I N 0.725 121.086 120.570 -0.348 0.000 2.179 320 I HA -0.227 3.943 4.170 0.000 0.000 0.242 320 I C 2.335 177.817 176.117 -1.058 0.000 1.088 320 I CA 0.894 61.833 61.300 -0.601 0.000 1.357 320 I CB -0.232 37.479 38.000 -0.482 0.000 1.051 320 I HN -0.068 nan 8.210 nan 0.000 0.409 321 V N 0.322 119.737 119.914 -0.832 0.000 2.358 321 V HA -0.253 3.867 4.120 0.000 0.000 0.246 321 V C 2.542 178.344 176.094 -0.486 0.000 1.047 321 V CA 1.444 63.284 62.300 -0.768 0.000 1.035 321 V CB -0.458 31.074 31.823 -0.486 0.000 0.658 321 V HN 0.361 nan 8.190 nan 0.000 0.452 322 M N -0.040 119.350 119.600 -0.350 0.000 2.149 322 M HA -0.193 4.287 4.480 0.000 0.000 0.261 322 M C 1.986 178.156 176.300 -0.216 0.000 1.064 322 M CA 1.574 56.742 55.300 -0.220 0.000 1.102 322 M CB -1.781 30.721 32.600 -0.163 0.000 1.369 322 M HN 0.484 nan 8.290 nan 0.000 0.408 323 N N -0.664 117.845 118.700 -0.320 0.000 2.094 323 N HA -0.220 4.520 4.740 0.000 0.000 0.191 323 N C 1.507 176.952 175.510 -0.108 0.000 1.023 323 N CA 1.201 54.104 53.050 -0.246 0.000 0.857 323 N CB -0.130 38.157 38.487 -0.334 0.000 1.013 323 N HN 0.282 nan 8.380 nan 0.000 0.426 324 Y N 0.809 121.003 120.300 -0.177 0.000 2.314 324 Y HA 0.003 4.553 4.550 0.000 0.000 0.293 324 Y C 2.026 177.853 175.900 -0.121 0.000 1.129 324 Y CA 0.369 58.370 58.100 -0.166 0.000 1.201 324 Y CB -0.383 37.930 38.460 -0.246 0.000 0.999 324 Y HN 0.212 nan 8.280 nan 0.000 0.541 325 I N -1.329 119.252 120.570 0.019 0.000 4.154 325 I HA 0.197 4.367 4.170 0.000 0.000 0.334 325 I C 2.013 178.119 176.117 -0.018 0.000 1.371 325 I CA 0.016 61.315 61.300 -0.002 0.000 1.110 325 I CB -0.118 37.870 38.000 -0.020 0.000 1.085 325 I HN -0.055 nan 8.210 nan 0.000 0.398 326 R N 2.789 123.270 120.500 -0.030 0.000 2.261 326 R HA -0.177 4.163 4.340 0.000 0.000 0.236 326 R C 0.759 177.048 176.300 -0.019 0.000 1.141 326 R CA 2.083 58.163 56.100 -0.033 0.000 1.001 326 R CB -0.962 29.312 30.300 -0.043 0.000 0.866 326 R HN 0.602 nan 8.270 nan 0.000 0.468 327 N N 0.773 119.467 118.700 -0.010 0.000 2.235 327 N HA 0.080 4.820 4.740 0.000 0.000 0.209 327 N C -0.032 175.477 175.510 -0.002 0.000 1.122 327 N CA -0.158 52.889 53.050 -0.005 0.000 0.845 327 N CB 0.100 38.586 38.487 -0.002 0.000 1.004 327 N HN 0.188 nan 8.380 nan 0.000 0.499 328 L N 0.442 121.663 121.223 -0.003 0.000 2.350 328 L HA 0.216 4.556 4.340 0.000 0.000 0.275 328 L C 0.962 177.831 176.870 -0.003 0.000 1.099 328 L CA -0.526 54.314 54.840 -0.000 0.000 0.808 328 L CB 0.901 42.961 42.059 0.001 0.000 1.149 328 L HN -0.013 nan 8.230 nan 0.000 0.442 329 D N 0.409 120.809 120.400 -0.000 0.000 2.182 329 D HA -0.172 4.469 4.640 0.000 0.000 0.201 329 D C 1.946 178.245 176.300 -0.002 0.000 0.986 329 D CA 1.436 55.435 54.000 -0.001 0.000 0.847 329 D CB 0.316 41.117 40.800 0.001 0.000 0.942 329 D HN 0.628 nan 8.370 nan 0.000 0.467 330 S N 0.291 115.990 115.700 -0.001 0.000 2.419 330 S HA -0.145 4.325 4.470 0.000 0.000 0.235 330 S C 1.239 175.835 174.600 -0.007 0.000 1.019 330 S CA 0.984 59.183 58.200 -0.003 0.000 0.982 330 S CB 0.078 63.277 63.200 -0.000 0.000 0.789 330 S HN 0.130 nan 8.310 nan 0.000 0.490 331 E N 0.660 120.854 120.200 -0.010 0.000 2.499 331 E HA 0.117 4.467 4.350 0.000 0.000 0.199 331 E C 1.343 177.934 176.600 -0.015 0.000 1.016 331 E CA 0.364 56.755 56.400 -0.015 0.000 0.933 331 E CB 0.037 29.724 29.700 -0.021 0.000 1.050 331 E HN 0.734 nan 8.360 nan 0.000 0.462 332 T N -1.823 112.724 114.554 -0.011 0.000 3.118 332 T HA 0.262 4.612 4.350 0.000 0.000 0.260 332 T C 1.119 175.812 174.700 -0.012 0.000 1.139 332 T CA 0.394 62.487 62.100 -0.011 0.000 1.085 332 T CB 0.151 69.015 68.868 -0.008 0.000 0.934 332 T HN 0.267 nan 8.240 nan 0.000 0.518 333 G N 0.277 109.070 108.800 -0.012 0.000 2.661 333 G HA2 0.209 4.169 3.960 0.000 0.000 0.685 333 G HA3 0.209 4.169 3.960 0.000 0.000 0.685 333 G C 0.664 175.559 174.900 -0.010 0.000 1.298 333 G CA -0.420 44.672 45.100 -0.012 0.000 0.855 333 G HN 0.763 nan 8.290 nan 0.000 0.560 334 A N -0.613 122.201 122.820 -0.010 0.000 1.930 334 A HA 0.162 4.482 4.320 0.000 0.000 0.217 334 A C 2.583 180.163 177.584 -0.007 0.000 1.175 334 A CA 2.678 54.710 52.037 -0.008 0.000 0.627 334 A CB -0.338 18.657 19.000 -0.008 0.000 0.815 334 A HN 0.776 nan 8.150 nan 0.000 0.443 335 M N -0.395 119.200 119.600 -0.008 0.000 2.132 335 M HA -0.078 4.402 4.480 0.000 0.000 0.263 335 M C 2.215 178.511 176.300 -0.006 0.000 1.065 335 M CA 1.145 56.441 55.300 -0.007 0.000 1.122 335 M CB -1.336 31.260 32.600 -0.007 0.000 1.365 335 M HN 0.231 nan 8.290 nan 0.000 0.411 336 V N 0.271 120.182 119.914 -0.006 0.000 2.287 336 V HA -0.300 3.820 4.120 0.000 0.000 0.248 336 V C 2.548 178.640 176.094 -0.004 0.000 1.053 336 V CA 1.731 64.028 62.300 -0.005 0.000 1.027 336 V CB -0.667 31.153 31.823 -0.006 0.000 0.646 336 V HN 0.445 nan 8.190 nan 0.000 0.447 337 R N -0.798 119.699 120.500 -0.005 0.000 2.080 337 R HA -0.175 4.165 4.340 0.000 0.000 0.236 337 R C 2.236 178.534 176.300 -0.003 0.000 1.137 337 R CA 1.494 57.592 56.100 -0.004 0.000 0.943 337 R CB -0.600 29.698 30.300 -0.004 0.000 0.846 337 R HN 0.310 nan 8.270 nan 0.000 0.431 338 L N 0.719 121.940 121.223 -0.004 0.000 2.012 338 L HA -0.189 4.151 4.340 0.000 0.000 0.210 338 L C 2.308 179.176 176.870 -0.003 0.000 1.073 338 L CA 1.631 56.469 54.840 -0.004 0.000 0.748 338 L CB -0.621 41.436 42.059 -0.004 0.000 0.891 338 L HN 0.168 nan 8.230 nan 0.000 0.431 339 L N -1.176 120.044 121.223 -0.003 0.000 2.141 339 L HA -0.166 4.174 4.340 0.000 0.000 0.209 339 L C 2.110 178.978 176.870 -0.003 0.000 1.094 339 L CA 0.988 55.826 54.840 -0.003 0.000 0.763 339 L CB -0.352 41.705 42.059 -0.003 0.000 0.908 339 L HN 0.319 nan 8.230 nan 0.000 0.437 340 E N -0.523 119.675 120.200 -0.002 0.000 2.502 340 E HA -0.033 4.318 4.350 0.000 0.000 0.194 340 E C -0.164 176.435 176.600 -0.002 0.000 1.062 340 E CA -0.029 56.370 56.400 -0.002 0.000 0.867 340 E CB 0.150 29.849 29.700 -0.002 0.000 0.888 340 E HN 0.462 nan 8.360 nan 0.000 0.510 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683